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Carbolactona

CAT: 0127-BIBR1147Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0127-BIBR1147Size:1 Each
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CAS Number
155443-55-3
Smiles
C[C@H]1[C@H]2CC[C@H]3C4=C(C[C@@H](OC1=O)[C@]23C)[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC4
Notes
From microbial source

Chemical Information

Carbolactona
CAS Number155443-55-3
PubChem CID154725218
IUPAC Name(1S,5R,7S,10S,13R,16S,17R,20R)-7-hydroxy-6,6,10,16,20-pentamethyl-14-oxapentacyclo[11.6.1.02,11.05,10.017,20]icos-2(11)-en-15-one
Molecular FormulaC24H36O3
Molecular Weight372.5
XLogP4.8
Topological Polar Surface Area46.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count27
Formal Charge0
Complexity721
SMILES
C[C@H]1[C@H]2CC[C@@H]3[C@@]2([C@@H](CC4=C3CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)OC1=O)C
InChI
InChI=1S/C24H36O3/c1-13-15-7-8-16-14-6-9-18-22(2,3)19(25)10-11-23(18,4)17(14)12-20(24(15,16)5)27-21(13)26/h13,15-16,18-20,25H,6-12H2,1-5H3/t13-,15+,16-,18-,19-,20+,23+,24+/m0/s1
InChIKey
ICBKTZVCTSCWTL-WYCYEJLCSA-N
Chemical Structure
2D Structure
2D structure of Carbolactona
CAS: 155443-55-3
CID: 154725218
Formula: C24H36O3
MW: 372.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight372.5
XLogP34.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass372.26644501
Monoisotopic Mass372.26644501
Topological Polar Surface Area46.5 Ų
Heavy Atom Count27
Formal Charge0
Complexity721
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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