(1R,2S,11R,12S,16S)-6-benzyl-2,15,16-trimethyl-5-thiapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol

C27H38OS — CID 88762503

IUPAC(1R,2S,11R,12S,16S)-6-benzyl-2,15,16-trimethyl-5-thiapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol
SMILESCC1(O)CC[C@H]2[C@@H]3CCC4CC5(Cc6ccccc6)SC5C[C@]4(C)[C@@H]3CC[C@@]21C
InChIInChI=1S/C27H38OS/c1-24-17-23-27(29-23,15-18-7-5-4-6-8-18)16-19(24)9-10-20-21(24)11-13-25(2)22(20)12-14-26(25,3)28/h4-8,19-23,28H,9-17H2,1-3H3/t19?,20-,21-,22+,23?,24+,25+,26?,27?/m1/s1
InChIKeyOEBLCLLMGLZBQN-XDCXHBIVSA-N
MW410.67 g/mol
LogP6.49
Rot. Bonds2

About (1R,2S,11R,12S,16S)-6-benzyl-2,15,16-trimethyl-5-thiapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol

(1R,2S,11R,12S,16S)-6-benzyl-2,15,16-trimethyl-5-thiapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol (PubChem CID 88762503) has the molecular formula C27H38OS and a molecular weight of 410.67 g/mol. Its IUPAC name is (1R,2S,11R,12S,16S)-6-benzyl-2,15,16-trimethyl-5-thiapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol.

Molecular Properties

Compound Name(1R,2S,11R,12S,16S)-6-benzyl-2,15,16-trimethyl-5-thiapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol
PubChem CID88762503
Molecular FormulaC27H38OS
Molecular Weight410.67 g/mol
Exact Mass410.26
IUPAC Name(1R,2S,11R,12S,16S)-6-benzyl-2,15,16-trimethyl-5-thiapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol
SMILESCC1(O)CC[C@H]2[C@@H]3CCC4CC5(Cc6ccccc6)SC5C[C@]4(C)[C@@H]3CC[C@@]21C
InChIInChI=1S/C27H38OS/c1-24-17-23-27(29-23,15-18-7-5-4-6-8-18)16-19(24)9-10-20-21(24)11-13-25(2)22(20)12-14-26(25,3)28/h4-8,19-23,28H,9-17H2,1-3H3/t19?,20-,21-,22+,23?,24+,25+,26?,27?/m1/s1
InChIKeyOEBLCLLMGLZBQN-XDCXHBIVSA-N
XLogP6.49
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.67
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,2S,11R,12S,16S)-6-benzyl-2,15,16-trimethyl-5-thiapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol with MolForge

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Related Compounds

(1R,2S,11R,12S,16S)-4-benzyl-2,15,16-trimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol
CID 88760950
(10S,13S)-10,13,17-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,3,17-triol
CID 156721625
(3R,5S,8R,9S,10S,13R,14R,17R)-3-ethynyl-10,13,17-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 11867679
1-[(5S)-17-benzyl-3-fluoro-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanol
CID 129162666
(1S,2S,4R,6S,8S,11R,12S,15S,16S)-2,15,16-trimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol
CID 169439614
1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-benzyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 10597607
(5S,8S,9R,10S,13S,14S,17S)-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 7177692
(8R,9R,10R,13S,14S)-17-benzyl-17-hydroxy-10,13-dimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,4-dione
CID 90720449
(3S,5S,8S,9S,10R,13S,14R,17R)-10,13-dimethyl-17-(2-phenylethynyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 163070098
(3S,5S,8S,9S,10R,13S,14R,17S)-10,13-dimethyl-17-(2-phenylethynyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 163070095
(2R,5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-2-(methoxymethyl)-10,13,17-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 99574204
17-hydroxy-2-(methoxymethyl)-10,13,17-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 4537907

Frequently Asked Questions

What is the IUPAC name of (1R,2S,11R,12S,16S)-6-benzyl-2,15,16-trimethyl-5-thiapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol?
The IUPAC name of (1R,2S,11R,12S,16S)-6-benzyl-2,15,16-trimethyl-5-thiapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol (CID 88762503) is (1R,2S,11R,12S,16S)-6-benzyl-2,15,16-trimethyl-5-thiapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol.
What is the SMILES notation for (1R,2S,11R,12S,16S)-6-benzyl-2,15,16-trimethyl-5-thiapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol?
The canonical SMILES for (1R,2S,11R,12S,16S)-6-benzyl-2,15,16-trimethyl-5-thiapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol is CC1(O)CC[C@H]2[C@@H]3CCC4CC5(Cc6ccccc6)SC5C[C@]4(C)[C@@H]3CC[C@@]21C.
What is the InChIKey of (1R,2S,11R,12S,16S)-6-benzyl-2,15,16-trimethyl-5-thiapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol?
The InChIKey is OEBLCLLMGLZBQN-XDCXHBIVSA-N. The full InChI is InChI=1S/C27H38OS/c1-24-17-23-27(29-23,15-18-7-5-4-6-8-18)16-19(24)9-10-20-21(24)11-13-25(2)22(20)12-14-26(25,3)28/h4-8,19-23,28H,9-17H2,1-3H3/t19?,20-,21-,22+,23?,24+,25+,26?,27?/m1/s1.
What are the key properties of (1R,2S,11R,12S,16S)-6-benzyl-2,15,16-trimethyl-5-thiapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol?
(1R,2S,11R,12S,16S)-6-benzyl-2,15,16-trimethyl-5-thiapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol has a molecular weight of 410.67 g/mol, XLogP of 6.49, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,11R,12S,16S)-6-benzyl-2,15,16-trimethyl-5-thiapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol is sourced from PubChem (CID 88762503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).