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

C27H42O6S — CID 59891911

IUPAC(2R,3S,4S,5S,8R,9S,10R,11S,12S,14S)-3,9,11,14-tetrahydroxy-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@](C)(O)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](CSc2ccccc2)CC(=O)[C@H](C)[C@H]1O
InChIInChI=1S/C27H42O6S/c1-15-13-27(6,33)26(32)19(5)24(30)16(2)20(14-34-21-10-8-7-9-11-21)12-22(28)17(3)25(31)18(4)23(15)29/h7-11,15-20,23-25,29-31,33H,12-14H2,1-6H3/t15-,16-,17-,18+,19+,20+,23-,24-,25+,27-/m0/s1
InChIKeyXVTZWHMYRINENE-SOFAWXKCSA-N
MW494.69 g/mol
LogP3.34
Rot. Bonds3

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

(2R,3S,4S,5S,8R,9S,10R,11S,12S,14S)-3,9,11,14-tetrahydroxy-2,4,8,10,12,14-hexamethyl-5-(phenylsulfanylmethyl)cyclotetradecane-1,7-dione (PubChem CID 59891911) has the molecular formula C27H42O6S and a molecular weight of 494.69 g/mol. Its IUPAC name is (2R,3S,4S,5S,8R,9S,10R,11S,12S,14S)-3,9,11,14-tetrahydroxy-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,14S)-3,9,11,14-tetrahydroxy-2,4,8,10,12,14-hexamethyl-5-(phenylsulfanylmethyl)cyclotetradecane-1,7-dione
PubChem CID59891911
Molecular FormulaC27H42O6S
Molecular Weight494.69 g/mol
Exact Mass494.27
IUPAC Name(2R,3S,4S,5S,8R,9S,10R,11S,12S,14S)-3,9,11,14-tetrahydroxy-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@](C)(O)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](CSc2ccccc2)CC(=O)[C@H](C)[C@H]1O
InChIInChI=1S/C27H42O6S/c1-15-13-27(6,33)26(32)19(5)24(30)16(2)20(14-34-21-10-8-7-9-11-21)12-22(28)17(3)25(31)18(4)23(15)29/h7-11,15-20,23-25,29-31,33H,12-14H2,1-6H3/t15-,16-,17-,18+,19+,20+,23-,24-,25+,27-/m0/s1
InChIKeyXVTZWHMYRINENE-SOFAWXKCSA-N
XLogP3.34
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.69
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2R,3S,4S,5S,8R,9S,10R,11S,12S,14S)-3,9,11,14-tetrahydroxy-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

Methyl 7-hydroxy-9-methyl-13-(phenylthio)-8-propionyl-10-tridecenoate
CID 5469500
tert-butyl (2R,3S)-3-hydroxy-2-(phenylsulfanylmethyl)octanoate
CID 10991383
S-phenyl (2S,3R)-3-hydroxy-2-methyl-12-oxotridecanethioate
CID 11268149
5-Hydroxy-4,6-dimethyl-3-phenylsulfanylnonan-2-one
CID 86205255
S-phenyl (2S,3R)-3-hydroxy-2-methyldecanethioate
CID 102351015
S-phenyl (2S,3R)-3-cyclohexyl-3-hydroxy-2-methylpropanethioate
CID 102351021
5-Methoxy-4-methyl-6-phenylsulfanyldodecan-3-one
CID 134874868
4-Methoxy-3-methyl-5-phenylsulfanylundecan-2-one
CID 134875146
tert-butyl (2R,3R)-3-hydroxy-2-(phenylsulfanylmethyl)octanoate
CID 134918831
3-Ethoxy-6-(1,5-dihydroxy-5-methyl-4-phenylthiohexyl)-2-cyclohexen-1-one
CID 101618267
1-hydroxy-1-[(2R,3R,4S,5S,6S)-3,4,5-triacetyl-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]propan-2-one
CID 22879777
2-hydroxy-1-[(2S,3R,4S,5S,6S)-3,4,5-triacetyl-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]propan-1-one
CID 54429380

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S,8R,9S,10R,11S,12S,14S)-3,9,11,14-tetrahydroxy-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,14S)-3,9,11,14-tetrahydroxy-2,4,8,10,12,14-hexamethyl-5-(phenylsulfanylmethyl)cyclotetradecane-1,7-dione (CID 59891911) is (2R,3S,4S,5S,8R,9S,10R,11S,12S,14S)-3,9,11,14-tetrahydroxy-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,14S)-3,9,11,14-tetrahydroxy-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,14S)-3,9,11,14-tetrahydroxy-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@](C)(O)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,14S)-3,9,11,14-tetrahydroxy-2,4,8,10,12,14-hexamethyl-5-(phenylsulfanylmethyl)cyclotetradecane-1,7-dione?
The InChIKey is XVTZWHMYRINENE-SOFAWXKCSA-N. The full InChI is InChI=1S/C27H42O6S/c1-15-13-27(6,33)26(32)19(5)24(30)16(2)20(14-34-21-10-8-7-9-11-21)12-22(28)17(3)25(31)18(4)23(15)29/h7-11,15-20,23-25,29-31,33H,12-14H2,1-6H3/t15-,16-,17-,18+,19+,20+,23-,24-,25+,27-/m0/s1.
What are the key properties of (2R,3S,4S,5S,8R,9S,10R,11S,12S,14S)-3,9,11,14-tetrahydroxy-2,4,8,10,12,14-hexamethyl-5-(phenylsulfanylmethyl)cyclotetradecane-1,7-dione?
(2R,3S,4S,5S,8R,9S,10R,11S,12S,14S)-3,9,11,14-tetrahydroxy-2,4,8,10,12,14-hexamethyl-5-(phenylsulfanylmethyl)cyclotetradecane-1,7-dione has a molecular weight of 494.69 g/mol, XLogP of 3.34, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S,8R,9S,10R,11S,12S,14S)-3,9,11,14-tetrahydroxy-2,4,8,10,12,14-hexamethyl-5-(phenylsulfanylmethyl)cyclotetradecane-1,7-dione is sourced from PubChem (CID 59891911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).