[(3S,4S,5S,10S,13R,14R,17R)-4,10,13,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate

C36H56O3S — CID 134694077

IUPAC[(3S,4S,5S,10S,13R,14R,17R)-4,10,13,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2CC[C@]3(C)C4=C(CC[C@H]3[C@@H]2C)[C@]2(C)CC[C@H]([C@H](C)CCCC(C)C)[C@@]2(C)CC4)cc1
InChIInChI=1S/C36H56O3S/c1-24(2)10-9-11-26(4)29-18-22-36(8)32-17-16-30-27(5)33(39-40(37,38)28-14-12-25(3)13-15-28)20-21-34(30,6)31(32)19-23-35(29,36)7/h12-15,24,26-27,29-30,33H,9-11,16-23H2,1-8H3/t26-,27+,29-,30+,33+,34+,35-,36+/m1/s1
InChIKeyQCUGDTHPBKWHKK-YFDOIQLHSA-N
MW568.91 g/mol
LogP9.89
Rot. Bonds8

About [(3S,4S,5S,10S,13R,14R,17R)-4,10,13,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate

[(3S,4S,5S,10S,13R,14R,17R)-4,10,13,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate (PubChem CID 134694077) has the molecular formula C36H56O3S and a molecular weight of 568.91 g/mol. Its IUPAC name is [(3S,4S,5S,10S,13R,14R,17R)-4,10,13,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3S,4S,5S,10S,13R,14R,17R)-4,10,13,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate
PubChem CID134694077
Molecular FormulaC36H56O3S
Molecular Weight568.91 g/mol
Exact Mass568.40
IUPAC Name[(3S,4S,5S,10S,13R,14R,17R)-4,10,13,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2CC[C@]3(C)C4=C(CC[C@H]3[C@@H]2C)[C@]2(C)CC[C@H]([C@H](C)CCCC(C)C)[C@@]2(C)CC4)cc1
InChIInChI=1S/C36H56O3S/c1-24(2)10-9-11-26(4)29-18-22-36(8)32-17-16-30-27(5)33(39-40(37,38)28-14-12-25(3)13-15-28)20-21-34(30,6)31(32)19-23-35(29,36)7/h12-15,24,26-27,29-30,33H,9-11,16-23H2,1-8H3/t26-,27+,29-,30+,33+,34+,35-,36+/m1/s1
InChIKeyQCUGDTHPBKWHKK-YFDOIQLHSA-N
XLogP9.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.91
LogP ≤ 59.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(3S,4S,5S,10S,13R,14R,17R)-4,10,13,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5S,10S,13R,14R,17R)-4,10,13,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(3S,4S,5S,10S,13R,14R,17R)-4,10,13,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate (CID 134694077) is [(3S,4S,5S,10S,13R,14R,17R)-4,10,13,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(3S,4S,5S,10S,13R,14R,17R)-4,10,13,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(3S,4S,5S,10S,13R,14R,17R)-4,10,13,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@H]2CC[C@]3(C)C4=C(CC[C@H]3[C@@H]2C)[C@]2(C)CC[C@H]([C@H](C)CCCC(C)C)[C@@]2(C)CC4)cc1.
What is the InChIKey of [(3S,4S,5S,10S,13R,14R,17R)-4,10,13,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate?
The InChIKey is QCUGDTHPBKWHKK-YFDOIQLHSA-N. The full InChI is InChI=1S/C36H56O3S/c1-24(2)10-9-11-26(4)29-18-22-36(8)32-17-16-30-27(5)33(39-40(37,38)28-14-12-25(3)13-15-28)20-21-34(30,6)31(32)19-23-35(29,36)7/h12-15,24,26-27,29-30,33H,9-11,16-23H2,1-8H3/t26-,27+,29-,30+,33+,34+,35-,36+/m1/s1.
What are the key properties of [(3S,4S,5S,10S,13R,14R,17R)-4,10,13,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate?
[(3S,4S,5S,10S,13R,14R,17R)-4,10,13,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate has a molecular weight of 568.91 g/mol, XLogP of 9.89, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5S,10S,13R,14R,17R)-4,10,13,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 134694077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).