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Surfactin

CAT: 0572-TRC-S860003-1MGSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-S860003-1MGSize:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
24730-31-2
Synonyms
Surfactin C1; 1-Oxa-4,7,10,13,16,19,22-heptaazacyclopentacosane, cyclic peptide deriv.; iso-C15-Surfactin; N-[N-[N-[N-[N-[N-[N-(3-Hydroxy-13-methyltetradecanoyl)-L-α-glutamyl]-L-leucyl]-D-leucyl]-L-valyl]-L-α-aspartyl]-D-leucyl]-L-leucine ψ-Lactone; Cyclo(L-α-aspartyl-D-leucyl-L-leucyl-3-hydroxy-13-methyltetradecanoyl-L-α-glutamyl-L-leucyl-D-leucyl-L-valyl)
Hazard Statement
Not a hazardous substance according to GHS.
Smiles
O[13C@]1[13C@](O)[13C@@](O)[13C@](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)O[13C@@]1[13C]O
Molecular Formula
C53H93N7O13
Molecular Weight
1036.34
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Surfactin

Surfactin C is a cyclodepsipeptide that is N-[(3R)-3-hydroxy-13-methyltetradecanoyl]-L-alpha-glutamyl-L-leucyl-D-leucyl-L-valyl-L-alpha-aspartyl-D-leucyl-L-leucine in which the C-terminal carboxy group has been lactonised by condensation with the alcoholic hydroxy group. It has a role as an antiviral agent, a metabolite, an antibacterial agent, a surfactant, an antineoplastic agent, an antifungal agent and a platelet aggregation inhibitor. It is a lipopeptide antibiotic, a cyclodepsipeptide and a macrocyclic lactone.

CAS Number24730-31-2
PubChem CID443592
IUPAC Name3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid
Molecular FormulaC53H93N7O13
Molecular Weight1036.3
XLogP8.8
Topological Polar Surface Area305
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count13
Rotatable Bond Count24
Heavy Atom Count73
Formal Charge0
Complexity1800
SMILES
CC(C)CCCCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O
InChI
InChI=1S/C53H93N7O13/c1-30(2)20-18-16-14-13-15-17-19-21-36-28-43(61)54-37(22-23-44(62)63)47(66)55-38(24-31(3)4)48(67)57-40(26-33(7)8)51(70)60-46(35(11)12)52(71)58-41(29-45(64)65)50(69)56-39(25-32(5)6)49(68)59-42(27-34(9)10)53(72)73-36/h30-42,46H,13-29H2,1-12H3,(H,54,61)(H,55,66)(H,56,69)(H,57,67)(H,58,71)(H,59,68)(H,60,70)(H,62,63)(H,64,65)/t36-,37+,38+,39-,40-,41+,42+,46+/m1/s1
InChIKey
NJGWOFRZMQRKHT-WGVNQGGSSA-N
Chemical Structure
2D Structure
2D structure of Surfactin
CAS: 24730-31-2
CID: 443592
Formula: C53H93N7O13
MW: 1036.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1036.3
XLogP38.8
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count13
Rotatable Bond Count24
Exact Mass1035.68313605
Monoisotopic Mass1035.68313605
Topological Polar Surface Area305 Ų
Heavy Atom Count73
Formal Charge0
Complexity1800
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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