(2R,3S,4S,5S,8R,9S,10R,11S,12S,14R)-3,9,11-trihydroxy-2,4,8,10,12,14-hexamethyl-5-(phenylsulfanylmethyl)cyclotetradecane-1,7-dione

C27H42O5S — CID 59891836

IUPAC(2R,3S,4S,5S,8R,9S,10R,11S,12S,14R)-3,9,11-trihydroxy-2,4,8,10,12,14-hexamethyl-5-(phenylsulfanylmethyl)cyclotetradecane-1,7-dione
SMILESC[C@@H]1[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](CSc2ccccc2)CC(=O)[C@H](C)[C@H]1O
InChIInChI=1S/C27H42O5S/c1-15-12-16(2)25(30)20(6)27(32)18(4)23(28)13-21(14-33-22-10-8-7-9-11-22)17(3)26(31)19(5)24(15)29/h7-11,15-21,25-27,30-32H,12-14H2,1-6H3/t15-,16+,17+,18+,19+,20-,21-,25+,26+,27-/m1/s1
InChIKeyVUCOUVFNKIXWDA-JYXMAXNMSA-N
MW478.70 g/mol
LogP4.23
Rot. Bonds3

About (2R,3S,4S,5S,8R,9S,10R,11S,12S,14R)-3,9,11-trihydroxy-2,4,8,10,12,14-hexamethyl-5-(phenylsulfanylmethyl)cyclotetradecane-1,7-dione

(2R,3S,4S,5S,8R,9S,10R,11S,12S,14R)-3,9,11-trihydroxy-2,4,8,10,12,14-hexamethyl-5-(phenylsulfanylmethyl)cyclotetradecane-1,7-dione (PubChem CID 59891836) has the molecular formula C27H42O5S and a molecular weight of 478.70 g/mol. Its IUPAC name is (2R,3S,4S,5S,8R,9S,10R,11S,12S,14R)-3,9,11-trihydroxy-2,4,8,10,12,14-hexamethyl-5-(phenylsulfanylmethyl)cyclotetradecane-1,7-dione.

Molecular Properties

Compound Name(2R,3S,4S,5S,8R,9S,10R,11S,12S,14R)-3,9,11-trihydroxy-2,4,8,10,12,14-hexamethyl-5-(phenylsulfanylmethyl)cyclotetradecane-1,7-dione
PubChem CID59891836
Molecular FormulaC27H42O5S
Molecular Weight478.70 g/mol
Exact Mass478.28
IUPAC Name(2R,3S,4S,5S,8R,9S,10R,11S,12S,14R)-3,9,11-trihydroxy-2,4,8,10,12,14-hexamethyl-5-(phenylsulfanylmethyl)cyclotetradecane-1,7-dione
SMILESC[C@@H]1[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](CSc2ccccc2)CC(=O)[C@H](C)[C@H]1O
InChIInChI=1S/C27H42O5S/c1-15-12-16(2)25(30)20(6)27(32)18(4)23(28)13-21(14-33-22-10-8-7-9-11-22)17(3)26(31)19(5)24(15)29/h7-11,15-21,25-27,30-32H,12-14H2,1-6H3/t15-,16+,17+,18+,19+,20-,21-,25+,26+,27-/m1/s1
InChIKeyVUCOUVFNKIXWDA-JYXMAXNMSA-N
XLogP4.23
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.70
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R,3S,4S,5S,8R,9S,10R,11S,12S,14R)-3,9,11-trihydroxy-2,4,8,10,12,14-hexamethyl-5-(phenylsulfanylmethyl)cyclotetradecane-1,7-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

S-tert-butyl (E,4S,5R)-3-hydroxy-4-methyl-5-phenylnon-6-enethioate
CID 16725122
6-Hydroxy-6-(1-phenylsulfanylcyclopropyl)hexan-2-one
CID 11254095
Methyl 7-hydroxy-9-methyl-13-(phenylthio)-8-propionyl-10-tridecenoate
CID 5469500
Ethyl 8-acetyl-12-hydroxy-13-(4-fluorophenylthio)tridecanoate
CID 22759229
8-Acetyl-12-hydroxy-13-(4-fluorophenylthio)tridecanoic Acid
CID 22759266
8-[(1R,2R,3R,5S)-2-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]octan-2-one
CID 89968202
3-Hydroxy-5-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]cyclohexan-1-one
CID 123861497
1-(2-Hydroxycyclohexyl)-1-phenylsulfanylpropan-2-one
CID 10730352
tert-butyl (2R,3S)-3-hydroxy-2-(phenylsulfanylmethyl)octanoate
CID 10991383
S-phenyl (2S,3R)-3-hydroxy-2-methyl-12-oxotridecanethioate
CID 11268149
2-[Hydroxy-(1-phenylsulfanylcyclopropyl)methyl]cyclohexan-1-one
CID 12693045
S-phenyl (2R,3S)-3-hydroxy-2-methyloctanethioate
CID 13262358

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S,8R,9S,10R,11S,12S,14R)-3,9,11-trihydroxy-2,4,8,10,12,14-hexamethyl-5-(phenylsulfanylmethyl)cyclotetradecane-1,7-dione?
The IUPAC name of (2R,3S,4S,5S,8R,9S,10R,11S,12S,14R)-3,9,11-trihydroxy-2,4,8,10,12,14-hexamethyl-5-(phenylsulfanylmethyl)cyclotetradecane-1,7-dione (CID 59891836) is (2R,3S,4S,5S,8R,9S,10R,11S,12S,14R)-3,9,11-trihydroxy-2,4,8,10,12,14-hexamethyl-5-(phenylsulfanylmethyl)cyclotetradecane-1,7-dione.
What is the SMILES notation for (2R,3S,4S,5S,8R,9S,10R,11S,12S,14R)-3,9,11-trihydroxy-2,4,8,10,12,14-hexamethyl-5-(phenylsulfanylmethyl)cyclotetradecane-1,7-dione?
The canonical SMILES for (2R,3S,4S,5S,8R,9S,10R,11S,12S,14R)-3,9,11-trihydroxy-2,4,8,10,12,14-hexamethyl-5-(phenylsulfanylmethyl)cyclotetradecane-1,7-dione is C[C@@H]1[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](CSc2ccccc2)CC(=O)[C@H](C)[C@H]1O.
What is the InChIKey of (2R,3S,4S,5S,8R,9S,10R,11S,12S,14R)-3,9,11-trihydroxy-2,4,8,10,12,14-hexamethyl-5-(phenylsulfanylmethyl)cyclotetradecane-1,7-dione?
The InChIKey is VUCOUVFNKIXWDA-JYXMAXNMSA-N. The full InChI is InChI=1S/C27H42O5S/c1-15-12-16(2)25(30)20(6)27(32)18(4)23(28)13-21(14-33-22-10-8-7-9-11-22)17(3)26(31)19(5)24(15)29/h7-11,15-21,25-27,30-32H,12-14H2,1-6H3/t15-,16+,17+,18+,19+,20-,21-,25+,26+,27-/m1/s1.
What are the key properties of (2R,3S,4S,5S,8R,9S,10R,11S,12S,14R)-3,9,11-trihydroxy-2,4,8,10,12,14-hexamethyl-5-(phenylsulfanylmethyl)cyclotetradecane-1,7-dione?
(2R,3S,4S,5S,8R,9S,10R,11S,12S,14R)-3,9,11-trihydroxy-2,4,8,10,12,14-hexamethyl-5-(phenylsulfanylmethyl)cyclotetradecane-1,7-dione has a molecular weight of 478.70 g/mol, XLogP of 4.23, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S,8R,9S,10R,11S,12S,14R)-3,9,11-trihydroxy-2,4,8,10,12,14-hexamethyl-5-(phenylsulfanylmethyl)cyclotetradecane-1,7-dione is sourced from PubChem (CID 59891836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).