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Beta-Naphthocyclinone

CAT: 0862-GW2463-1mgSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0862-GW2463-1mgSize:1 mg
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CAS Number
55050-83-4
Storage Conditions
-20°C
Hazardous Class
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Chemical Information

6,15-Methano-1H-pyrano[4'',3'':6',7']naphtho[2',3':5,6]cyclohepta[1,2-g]-2-benzopyran-3,10-diacetic acid, 6-(acetyloxy)-3,4,6,8,9,10,12,13,15,16-decahydro-7,14,17-trihydroxy-1,12-dimethyl-8,13,16-trioxo-, alpha3-methyl ester, (1S,3R,6S,10R,12S,15R)-

beta-Naphthocyclinone has been reported in Streptomyces arenae with data available.

CAS Number55050-83-4
PubChem CID136846673
IUPAC Name2-[(1R,7S,9R,16S,21R,23S)-16-acetyloxy-3,14,25-trihydroxy-21-(2-methoxy-2-oxoethyl)-7,23-dimethyl-5,12,27-trioxo-8,22-dioxaheptacyclo[14.11.1.02,15.04,13.06,11.017,26.019,24]octacosa-2(15),3,6(11),13,17(26),18,24-heptaen-9-yl]acetic acid
Molecular FormulaC35H32O14
Molecular Weight676.6
XLogP2.5
Topological Polar Surface Area220
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count14
Rotatable Bond Count7
Heavy Atom Count49
Formal Charge0
Complexity1520
SMILES
C[C@H]1C2=C(C3=C(C=C2C[C@@H](O1)CC(=O)OC)[C@]4(C[C@@H](C3=O)C5=C4C(=C6C(=C5O)C(=O)C7=C(C6=O)C[C@@H](O[C@H]7C)CC(=O)O)O)OC(=O)C)O
InChI
InChI=1S/C35H32O14/c1-11-22-14(5-15(47-11)9-21(39)46-4)6-19-25(31(22)42)30(41)18-10-35(19,49-13(3)36)28-24(18)33(44)27-26(34(28)45)29(40)17-7-16(8-20(37)38)48-12(2)23(17)32(27)43/h6,11-12,15-16,18,42,44-45H,5,7-10H2,1-4H3,(H,37,38)/t11-,12-,15+,16+,18+,35-/m0/s1
InChIKey
ULOHVDHKDYSPRZ-KMXRVXEMSA-N
Chemical Structure
2D Structure
2D structure of 6,15-Methano-1H-pyrano[4'',3'':6',7']naphtho[2',3':5,6]cyclohepta[1,2-g]-2-benzopyran-3,10-diacetic acid, 6-(acetyloxy)-3,4,6,8,9,10,12,13,15,16-decahydro-7,14,17-trihydroxy-1,12-dimethyl-8,13,16-trioxo-, alpha3-methyl ester, (1S,3R,6S,10R,12S,15R)-
CAS: 55050-83-4
CID: 136846673
Formula: C35H32O14
MW: 676.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight676.6
XLogP32.5
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count14
Rotatable Bond Count7
Exact Mass676.17920569
Monoisotopic Mass676.17920569
Topological Polar Surface Area220 Ų
Heavy Atom Count49
Formal Charge0
Complexity1520
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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