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

C24H40O10S2 — CID 70676194

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

methyl (3R)-3-[(2S,3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3-disulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate (PubChem CID 70676194) has the molecular formula C24H40O10S2 and a molecular weight of 552.71 g/mol. Its IUPAC name is methyl (3R)-3-[(2S,3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3-disulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate.

Molecular Properties

• Compound Name: methyl (3R)-3-[(2S,3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3-disulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate
• PubChem CID: 70676194
• Molecular Formula: C24H40O10S2
• Molecular Weight: 552.71 g/mol
• Exact Mass: 552.21
• IUPAC Name: methyl (3R)-3-[(2S,3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3-disulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate
• SMILES: COC(=O)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)C[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C24H40O10S2/c1-14(11-22(25)32-4)17-7-8-18-16-6-5-15-12-20(33-35(26,27)28)21(34-36(29,30)31)13-24(15,3)19(16)9-10-23(17,18)2/h14-21H,5-13H2,1-4H3,(H,26,27,28)(H,29,30,31)/t14-,15+,16+,17-,18+,19+,20+,21+,23-,24+/m1/s1
• InChIKey: CGRWBFCTVHKLAM-KZSDVADXSA-N
• XLogP: 3.83
• TPSA: 153.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.71
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl (3R)-3-[(2S,3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3-disulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate (CID 70676194) is methyl (3R)-3-[(2S,3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3-disulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate.

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

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

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

The InChIKey is CGRWBFCTVHKLAM-KZSDVADXSA-N. The full InChI is InChI=1S/C24H40O10S2/c1-14(11-22(25)32-4)17-7-8-18-16-6-5-15-12-20(33-35(26,27)28)21(34-36(29,30)31)13-24(15,3)19(16)9-10-23(17,18)2/h14-21H,5-13H2,1-4H3,(H,26,27,28)(H,29,30,31)/t14-,15+,16+,17-,18+,19+,20+,21+,23-,24+/m1/s1.

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

methyl (3R)-3-[(2S,3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3-disulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate has a molecular weight of 552.71 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R)-3-[(2S,3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3-disulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate is sourced from PubChem (CID 70676194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).