disodium;[(3S,5S,6S,8S,10S,13S,14S,17S)-17-acetyl-6-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-sulfonatooxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate

C27H40Na2O13S2 — CID 15719180

About disodium;[(3S,5S,6S,8S,10S,13S,14S,17S)-17-acetyl-6-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-sulfonatooxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate

disodium;[(3S,5S,6S,8S,10S,13S,14S,17S)-17-acetyl-6-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-sulfonatooxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate (PubChem CID 15719180) has the molecular formula C27H40Na2O13S2 and a molecular weight of 682.72 g/mol. Its IUPAC name is disodium;[(3S,5S,6S,8S,10S,13S,14S,17S)-17-acetyl-6-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-sulfonatooxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate.

Molecular Properties

• Compound Name: disodium;[(3S,5S,6S,8S,10S,13S,14S,17S)-17-acetyl-6-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-sulfonatooxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate
• PubChem CID: 15719180
• Molecular Formula: C27H40Na2O13S2
• Molecular Weight: 682.72 g/mol
• Exact Mass: 682.17
• IUPAC Name: disodium;[(3S,5S,6S,8S,10S,13S,14S,17S)-17-acetyl-6-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-sulfonatooxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate
• SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O[C@@H]4O[C@H](C)[C@@H](OS(=O)(=O)[O-])[C@H](O)[C@H]4O)[C@H]4C[C@@H](OS(=O)(=O)[O-])CC[C@]4(C)C3=CC[C@]12C.[Na+].[Na+]
• InChI: InChI=1S/C27H42O13S2.2Na/c1-13(28)17-5-6-18-16-12-21(38-25-23(30)22(29)24(14(2)37-25)40-42(34,35)36)20-11-15(39-41(31,32)33)7-9-27(20,4)19(16)8-10-26(17,18)3;;/h8,14-18,20-25,29-30H,5-7,9-12H2,1-4H3,(H,31,32,33)(H,34,35,36);;/q;2*+1/p-2/t14-,15+,16+,17-,18+,20-,21+,22-,23-,24-,25+,26-,27-;;/m1../s1
• InChIKey: FEHGVYAZHJZUMD-MRROKIPASA-L
• XLogP: -4.69
• TPSA: 208.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.72
LogP ≤ 5	-4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of disodium;[(3S,5S,6S,8S,10S,13S,14S,17S)-17-acetyl-6-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-sulfonatooxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate?

The IUPAC name of disodium;[(3S,5S,6S,8S,10S,13S,14S,17S)-17-acetyl-6-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-sulfonatooxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate (CID 15719180) is disodium;[(3S,5S,6S,8S,10S,13S,14S,17S)-17-acetyl-6-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-sulfonatooxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate.

What is the SMILES notation for disodium;[(3S,5S,6S,8S,10S,13S,14S,17S)-17-acetyl-6-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-sulfonatooxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate?

The canonical SMILES for disodium;[(3S,5S,6S,8S,10S,13S,14S,17S)-17-acetyl-6-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-sulfonatooxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate is CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O[C@@H]4O[C@H](C)[C@@H](OS(=O)(=O)[O-])[C@H](O)[C@H]4O)[C@H]4C[C@@H](OS(=O)(=O)[O-])CC[C@]4(C)C3=CC[C@]12C.[Na+].[Na+].

What is the InChIKey of disodium;[(3S,5S,6S,8S,10S,13S,14S,17S)-17-acetyl-6-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-sulfonatooxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate?

The InChIKey is FEHGVYAZHJZUMD-MRROKIPASA-L. The full InChI is InChI=1S/C27H42O13S2.2Na/c1-13(28)17-5-6-18-16-12-21(38-25-23(30)22(29)24(14(2)37-25)40-42(34,35)36)20-11-15(39-41(31,32)33)7-9-27(20,4)19(16)8-10-26(17,18)3;;/h8,14-18,20-25,29-30H,5-7,9-12H2,1-4H3,(H,31,32,33)(H,34,35,36);;/q;2*+1/p-2/t14-,15+,16+,17-,18+,20-,21+,22-,23-,24-,25+,26-,27-;;/m1../s1.

What are the key properties of disodium;[(3S,5S,6S,8S,10S,13S,14S,17S)-17-acetyl-6-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-sulfonatooxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate?

disodium;[(3S,5S,6S,8S,10S,13S,14S,17S)-17-acetyl-6-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-sulfonatooxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate has a molecular weight of 682.72 g/mol, XLogP of -4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;[(3S,5S,6S,8S,10S,13S,14S,17S)-17-acetyl-6-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-sulfonatooxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate is sourced from PubChem (CID 15719180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).