[(2S)-2-[(1S,3R,9S,10R,13R,14R,17R)-1,3-bis(methoxycarbonyloxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-yl] methanesulfonate

C32H50O9S — CID 139755664

About [(2S)-2-[(1S,3R,9S,10R,13R,14R,17R)-1,3-bis(methoxycarbonyloxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-yl] methanesulfonate

[(2S)-2-[(1S,3R,9S,10R,13R,14R,17R)-1,3-bis(methoxycarbonyloxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-yl] methanesulfonate (PubChem CID 139755664) has the molecular formula C32H50O9S and a molecular weight of 610.81 g/mol. Its IUPAC name is [(2S)-2-[(1S,3R,9S,10R,13R,14R,17R)-1,3-bis(methoxycarbonyloxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-yl] methanesulfonate.

Molecular Properties

• Compound Name: [(2S)-2-[(1S,3R,9S,10R,13R,14R,17R)-1,3-bis(methoxycarbonyloxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-yl] methanesulfonate
• PubChem CID: 139755664
• Molecular Formula: C32H50O9S
• Molecular Weight: 610.81 g/mol
• Exact Mass: 610.32
• IUPAC Name: [(2S)-2-[(1S,3R,9S,10R,13R,14R,17R)-1,3-bis(methoxycarbonyloxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-yl] methanesulfonate
• SMILES: COC(=O)O[C@@H]1CC2=CC=C3[C@@H]4CC[C@H]([C@H](C)C(CCC(C)C)OS(C)(=O)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)[C@@H](OC(=O)OC)C1
• InChI: InChI=1S/C32H50O9S/c1-19(2)9-14-27(41-42(8,35)36)20(3)24-12-13-25-23-11-10-21-17-22(39-29(33)37-6)18-28(40-30(34)38-7)32(21,5)26(23)15-16-31(24,25)4/h10-11,19-20,22,24-28H,9,12-18H2,1-8H3/t20-,22+,24+,25-,26-,27?,28-,31+,32-/m0/s1
• InChIKey: GJNVQOKLJHEULH-MGUDKMPYSA-N
• XLogP: 6.82
• TPSA: 114.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.81
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(1S,3R,9S,10R,13R,14R,17R)-1,3-bis(methoxycarbonyloxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-yl] methanesulfonate?

The IUPAC name of [(2S)-2-[(1S,3R,9S,10R,13R,14R,17R)-1,3-bis(methoxycarbonyloxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-yl] methanesulfonate (CID 139755664) is [(2S)-2-[(1S,3R,9S,10R,13R,14R,17R)-1,3-bis(methoxycarbonyloxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-yl] methanesulfonate.

What is the SMILES notation for [(2S)-2-[(1S,3R,9S,10R,13R,14R,17R)-1,3-bis(methoxycarbonyloxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-yl] methanesulfonate?

The canonical SMILES for [(2S)-2-[(1S,3R,9S,10R,13R,14R,17R)-1,3-bis(methoxycarbonyloxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-yl] methanesulfonate is COC(=O)O[C@@H]1CC2=CC=C3[C@@H]4CC[C@H]([C@H](C)C(CCC(C)C)OS(C)(=O)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)[C@@H](OC(=O)OC)C1.

What is the InChIKey of [(2S)-2-[(1S,3R,9S,10R,13R,14R,17R)-1,3-bis(methoxycarbonyloxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-yl] methanesulfonate?

The InChIKey is GJNVQOKLJHEULH-MGUDKMPYSA-N. The full InChI is InChI=1S/C32H50O9S/c1-19(2)9-14-27(41-42(8,35)36)20(3)24-12-13-25-23-11-10-21-17-22(39-29(33)37-6)18-28(40-30(34)38-7)32(21,5)26(23)15-16-31(24,25)4/h10-11,19-20,22,24-28H,9,12-18H2,1-8H3/t20-,22+,24+,25-,26-,27?,28-,31+,32-/m0/s1.

What are the key properties of [(2S)-2-[(1S,3R,9S,10R,13R,14R,17R)-1,3-bis(methoxycarbonyloxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-yl] methanesulfonate?

[(2S)-2-[(1S,3R,9S,10R,13R,14R,17R)-1,3-bis(methoxycarbonyloxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-yl] methanesulfonate has a molecular weight of 610.81 g/mol, XLogP of 6.82, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(1S,3R,9S,10R,13R,14R,17R)-1,3-bis(methoxycarbonyloxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-yl] methanesulfonate is sourced from PubChem (CID 139755664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).