[(2S)-2-[(1S,3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1,3-bis(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] 4-methylbenzenesulfonate

C39H58O7S — CID 12851153

IUPAC[(2S)-2-[(1S,3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1,3-bis(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](OC6CCCCO6)C[C@H](OC6CCCCO6)[C@]5(C)[C@H]4CC[C@]23C)cc1
InChIInChI=1S/C39H58O7S/c1-26-11-14-30(15-12-26)47(40,41)44-25-27(2)32-17-18-33-31-16-13-28-23-29(45-36-9-5-7-21-42-36)24-35(46-37-10-6-8-22-43-37)39(28,4)34(31)19-20-38(32,33)3/h11-15,27,29,31-37H,5-10,16-25H2,1-4H3/t27-,29-,31+,32-,33+,34+,35+,36?,37?,38-,39+/m1/s1
InChIKeySKXXUMZUYSBUCW-YCYSQUAJSA-N
MW670.95 g/mol
LogP8.35
Rot. Bonds9

About [(2S)-2-[(1S,3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1,3-bis(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] 4-methylbenzenesulfonate

[(2S)-2-[(1S,3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1,3-bis(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] 4-methylbenzenesulfonate (PubChem CID 12851153) has the molecular formula C39H58O7S and a molecular weight of 670.95 g/mol. Its IUPAC name is [(2S)-2-[(1S,3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1,3-bis(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S)-2-[(1S,3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1,3-bis(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] 4-methylbenzenesulfonate
PubChem CID12851153
Molecular FormulaC39H58O7S
Molecular Weight670.95 g/mol
Exact Mass670.39
IUPAC Name[(2S)-2-[(1S,3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1,3-bis(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](OC6CCCCO6)C[C@H](OC6CCCCO6)[C@]5(C)[C@H]4CC[C@]23C)cc1
InChIInChI=1S/C39H58O7S/c1-26-11-14-30(15-12-26)47(40,41)44-25-27(2)32-17-18-33-31-16-13-28-23-29(45-36-9-5-7-21-42-36)24-35(46-37-10-6-8-22-43-37)39(28,4)34(31)19-20-38(32,33)3/h11-15,27,29,31-37H,5-10,16-25H2,1-4H3/t27-,29-,31+,32-,33+,34+,35+,36?,37?,38-,39+/m1/s1
InChIKeySKXXUMZUYSBUCW-YCYSQUAJSA-N
XLogP8.35
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.95
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2S)-2-[(1S,3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1,3-bis(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] 4-methylbenzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(1S,3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1,3-bis(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S)-2-[(1S,3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1,3-bis(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] 4-methylbenzenesulfonate (CID 12851153) is [(2S)-2-[(1S,3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1,3-bis(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S)-2-[(1S,3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1,3-bis(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S)-2-[(1S,3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1,3-bis(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](OC6CCCCO6)C[C@H](OC6CCCCO6)[C@]5(C)[C@H]4CC[C@]23C)cc1.
What is the InChIKey of [(2S)-2-[(1S,3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1,3-bis(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] 4-methylbenzenesulfonate?
The InChIKey is SKXXUMZUYSBUCW-YCYSQUAJSA-N. The full InChI is InChI=1S/C39H58O7S/c1-26-11-14-30(15-12-26)47(40,41)44-25-27(2)32-17-18-33-31-16-13-28-23-29(45-36-9-5-7-21-42-36)24-35(46-37-10-6-8-22-43-37)39(28,4)34(31)19-20-38(32,33)3/h11-15,27,29,31-37H,5-10,16-25H2,1-4H3/t27-,29-,31+,32-,33+,34+,35+,36?,37?,38-,39+/m1/s1.
What are the key properties of [(2S)-2-[(1S,3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1,3-bis(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] 4-methylbenzenesulfonate?
[(2S)-2-[(1S,3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1,3-bis(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] 4-methylbenzenesulfonate has a molecular weight of 670.95 g/mol, XLogP of 8.35, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(1S,3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1,3-bis(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 12851153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).