3-[(8S,9S,11S,13S,14S)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]propyl 4-methylbenzenesulfonate

C42H48O5S — CID 11411261

IUPAC3-[(8S,9S,11S,13S,14S)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]propyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC[C@H]2C[C@]3(C)C(OCc4ccccc4)CC[C@H]3[C@@H]3CCc4cc(OCc5ccccc5)ccc4[C@@H]23)cc1
InChIInChI=1S/C42H48O5S/c1-30-15-19-36(20-16-30)48(43,44)47-25-9-14-34-27-42(2)39(23-24-40(42)46-29-32-12-7-4-8-13-32)38-21-17-33-26-35(18-22-37(33)41(34)38)45-28-31-10-5-3-6-11-31/h3-8,10-13,15-16,18-20,22,26,34,38-41H,9,14,17,21,23-25,27-29H2,1-2H3/t34-,38-,39-,40?,41+,42-/m0/s1
InChIKeyOMRPXDWOXSIDOW-HVOIDDNWSA-N
MW664.91 g/mol
LogP9.43
Rot. Bonds12

About 3-[(8S,9S,11S,13S,14S)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]propyl 4-methylbenzenesulfonate

3-[(8S,9S,11S,13S,14S)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]propyl 4-methylbenzenesulfonate (PubChem CID 11411261) has the molecular formula C42H48O5S and a molecular weight of 664.91 g/mol. Its IUPAC name is 3-[(8S,9S,11S,13S,14S)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]propyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name3-[(8S,9S,11S,13S,14S)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]propyl 4-methylbenzenesulfonate
PubChem CID11411261
Molecular FormulaC42H48O5S
Molecular Weight664.91 g/mol
Exact Mass664.32
IUPAC Name3-[(8S,9S,11S,13S,14S)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]propyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC[C@H]2C[C@]3(C)C(OCc4ccccc4)CC[C@H]3[C@@H]3CCc4cc(OCc5ccccc5)ccc4[C@@H]23)cc1
InChIInChI=1S/C42H48O5S/c1-30-15-19-36(20-16-30)48(43,44)47-25-9-14-34-27-42(2)39(23-24-40(42)46-29-32-12-7-4-8-13-32)38-21-17-33-26-35(18-22-37(33)41(34)38)45-28-31-10-5-3-6-11-31/h3-8,10-13,15-16,18-20,22,26,34,38-41H,9,14,17,21,23-25,27-29H2,1-2H3/t34-,38-,39-,40?,41+,42-/m0/s1
InChIKeyOMRPXDWOXSIDOW-HVOIDDNWSA-N
XLogP9.43
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.91
LogP ≤ 59.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 3-[(8S,9S,11S,13S,14S)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]propyl 4-methylbenzenesulfonate with MolForge

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Related Compounds

(8S,9S,11S,13S,14S)-11-(3-methoxypropyl)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 11226251
2-[(8S,9S,11R,13S,14S,17S)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]ethanol
CID 14429692
(8S,9S,11R,13S,14S)-13-methyl-3,17-bis(phenylmethoxy)-11-(2-propan-2-yloxyethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 11307221
(8S,9R,11R,13S,14S,17S)-13-methyl-11-phenyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 11692241
(8S,9S,13S,14S)-11-ethenyl-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 90856822
(8S,9S,11S,13S,14S,17S)-13-methyl-11-[(E)-9-(4,4,5,5,5-pentafluoropentylsulfinyl)non-3-enyl]-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 25209538
(8S,9R,11S,13S,14S,17S)-13-methyl-3,17-bis(phenylmethoxy)-11-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 11650695
2-[(3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxy]ethyl 4-methylbenzenesulfonate
CID 3896627
3-[[(8R,9S,13S,14S,17S)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]propan-1-ol
CID 126565127
2-[[(13S)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]ethanol
CID 22858087
[(8R,9S,13S,14S,17R)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] sulfamate
CID 87396758
5-[(2R,3R,11S,14S)-15-hydroxy-14-methyl-7-phenylmethoxy-3-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-trienyl]pentyl 4-methylbenzenesulfonate
CID 15838169

Frequently Asked Questions

What is the IUPAC name of 3-[(8S,9S,11S,13S,14S)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]propyl 4-methylbenzenesulfonate?
The IUPAC name of 3-[(8S,9S,11S,13S,14S)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]propyl 4-methylbenzenesulfonate (CID 11411261) is 3-[(8S,9S,11S,13S,14S)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]propyl 4-methylbenzenesulfonate.
What is the SMILES notation for 3-[(8S,9S,11S,13S,14S)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]propyl 4-methylbenzenesulfonate?
The canonical SMILES for 3-[(8S,9S,11S,13S,14S)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]propyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCC[C@H]2C[C@]3(C)C(OCc4ccccc4)CC[C@H]3[C@@H]3CCc4cc(OCc5ccccc5)ccc4[C@@H]23)cc1.
What is the InChIKey of 3-[(8S,9S,11S,13S,14S)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]propyl 4-methylbenzenesulfonate?
The InChIKey is OMRPXDWOXSIDOW-HVOIDDNWSA-N. The full InChI is InChI=1S/C42H48O5S/c1-30-15-19-36(20-16-30)48(43,44)47-25-9-14-34-27-42(2)39(23-24-40(42)46-29-32-12-7-4-8-13-32)38-21-17-33-26-35(18-22-37(33)41(34)38)45-28-31-10-5-3-6-11-31/h3-8,10-13,15-16,18-20,22,26,34,38-41H,9,14,17,21,23-25,27-29H2,1-2H3/t34-,38-,39-,40?,41+,42-/m0/s1.
What are the key properties of 3-[(8S,9S,11S,13S,14S)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]propyl 4-methylbenzenesulfonate?
3-[(8S,9S,11S,13S,14S)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]propyl 4-methylbenzenesulfonate has a molecular weight of 664.91 g/mol, XLogP of 9.43, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(8S,9S,11S,13S,14S)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]propyl 4-methylbenzenesulfonate is sourced from PubChem (CID 11411261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).