methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-ethoxycarbonyloxy-10,13-dimethyl-7,12-bis(methylsulfonyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

C30H50O11S2 — CID 11039556

About methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-ethoxycarbonyloxy-10,13-dimethyl-7,12-bis(methylsulfonyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-ethoxycarbonyloxy-10,13-dimethyl-7,12-bis(methylsulfonyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 11039556) has the molecular formula C30H50O11S2 and a molecular weight of 650.85 g/mol. Its IUPAC name is methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-ethoxycarbonyloxy-10,13-dimethyl-7,12-bis(methylsulfonyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

• Compound Name: methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-ethoxycarbonyloxy-10,13-dimethyl-7,12-bis(methylsulfonyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• PubChem CID: 11039556
• Molecular Formula: C30H50O11S2
• Molecular Weight: 650.85 g/mol
• Exact Mass: 650.28
• IUPAC Name: methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-ethoxycarbonyloxy-10,13-dimethyl-7,12-bis(methylsulfonyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• SMILES: CCOC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H](OS(C)(=O)=O)[C@@H]1[C@@H]2C[C@H](OS(C)(=O)=O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)OC)CC[C@@H]12
• InChI: InChI=1S/C30H50O11S2/c1-8-38-28(32)39-20-13-14-29(3)19(15-20)16-24(40-42(6,33)34)27-22-11-10-21(18(2)9-12-26(31)37-5)30(22,4)25(17-23(27)29)41-43(7,35)36/h18-25,27H,8-17H2,1-7H3/t18-,19+,20-,21-,22+,23+,24-,25+,27+,29+,30-/m1/s1
• InChIKey: FWBBWHRVELHIRG-KAXFFRCJSA-N
• XLogP: 4.69
• TPSA: 148.57 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.85
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-ethoxycarbonyloxy-10,13-dimethyl-7,12-bis(methylsulfonyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The IUPAC name of methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-ethoxycarbonyloxy-10,13-dimethyl-7,12-bis(methylsulfonyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 11039556) is methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-ethoxycarbonyloxy-10,13-dimethyl-7,12-bis(methylsulfonyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

What is the SMILES notation for methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-ethoxycarbonyloxy-10,13-dimethyl-7,12-bis(methylsulfonyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The canonical SMILES for methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-ethoxycarbonyloxy-10,13-dimethyl-7,12-bis(methylsulfonyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is CCOC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H](OS(C)(=O)=O)[C@@H]1[C@@H]2C[C@H](OS(C)(=O)=O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)OC)CC[C@@H]12.

What is the InChIKey of methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-ethoxycarbonyloxy-10,13-dimethyl-7,12-bis(methylsulfonyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The InChIKey is FWBBWHRVELHIRG-KAXFFRCJSA-N. The full InChI is InChI=1S/C30H50O11S2/c1-8-38-28(32)39-20-13-14-29(3)19(15-20)16-24(40-42(6,33)34)27-22-11-10-21(18(2)9-12-26(31)37-5)30(22,4)25(17-23(27)29)41-43(7,35)36/h18-25,27H,8-17H2,1-7H3/t18-,19+,20-,21-,22+,23+,24-,25+,27+,29+,30-/m1/s1.

What are the key properties of methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-ethoxycarbonyloxy-10,13-dimethyl-7,12-bis(methylsulfonyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-ethoxycarbonyloxy-10,13-dimethyl-7,12-bis(methylsulfonyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 650.85 g/mol, XLogP of 4.69, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-ethoxycarbonyloxy-10,13-dimethyl-7,12-bis(methylsulfonyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 11039556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).