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

C36H54O5S — CID 12799444

IUPAC[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](OC6CCCCO6)CC[C@]5(C)[C@H]4CC[C@]23C)cc1
InChIInChI=1S/C36H54O5S/c1-25-10-13-29(14-11-25)42(37,38)40-23-7-8-26(2)31-16-17-32-30-15-12-27-24-28(41-34-9-5-6-22-39-34)18-20-35(27,3)33(30)19-21-36(31,32)4/h10-14,26,28,30-34H,5-9,15-24H2,1-4H3/t26-,28+,30+,31-,32+,33+,34?,35+,36-/m1/s1
InChIKeyBVDLGRHMKQKWRS-CJJDLHHTSA-N
MW598.89 g/mol
LogP8.61
Rot. Bonds9

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

[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl] 4-methylbenzenesulfonate (PubChem CID 12799444) has the molecular formula C36H54O5S and a molecular weight of 598.89 g/mol. Its IUPAC name is [(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl] 4-methylbenzenesulfonate
PubChem CID12799444
Molecular FormulaC36H54O5S
Molecular Weight598.89 g/mol
Exact Mass598.37
IUPAC Name[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](OC6CCCCO6)CC[C@]5(C)[C@H]4CC[C@]23C)cc1
InChIInChI=1S/C36H54O5S/c1-25-10-13-29(14-11-25)42(37,38)40-23-7-8-26(2)31-16-17-32-30-15-12-27-24-28(41-34-9-5-6-22-39-34)18-20-35(27,3)33(30)19-21-36(31,32)4/h10-14,26,28,30-34H,5-9,15-24H2,1-4H3/t26-,28+,30+,31-,32+,33+,34?,35+,36-/m1/s1
InChIKeyBVDLGRHMKQKWRS-CJJDLHHTSA-N
XLogP8.61
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.89
LogP ≤ 58.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl] 4-methylbenzenesulfonate?
The IUPAC name of [(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl] 4-methylbenzenesulfonate (CID 12799444) is [(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](OC6CCCCO6)CC[C@]5(C)[C@H]4CC[C@]23C)cc1.
What is the InChIKey of [(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl] 4-methylbenzenesulfonate?
The InChIKey is BVDLGRHMKQKWRS-CJJDLHHTSA-N. The full InChI is InChI=1S/C36H54O5S/c1-25-10-13-29(14-11-25)42(37,38)40-23-7-8-26(2)31-16-17-32-30-15-12-27-24-28(41-34-9-5-6-22-39-34)18-20-35(27,3)33(30)19-21-36(31,32)4/h10-14,26,28,30-34H,5-9,15-24H2,1-4H3/t26-,28+,30+,31-,32+,33+,34?,35+,36-/m1/s1.
What are the key properties of [(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl] 4-methylbenzenesulfonate?
[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl] 4-methylbenzenesulfonate has a molecular weight of 598.89 g/mol, XLogP of 8.61, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 12799444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).