sodium [(3S,6S,8S,10S,13R,15R,17R)-6,8,15-trihydroxy-10,13-dimethyl-17-[(2R,5S)-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] sulfate

C32H55NaO12S — CID 23426109

About sodium [(3S,6S,8S,10S,13R,15R,17R)-6,8,15-trihydroxy-10,13-dimethyl-17-[(2R,5S)-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] sulfate

sodium [(3S,6S,8S,10S,13R,15R,17R)-6,8,15-trihydroxy-10,13-dimethyl-17-[(2R,5S)-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] sulfate (PubChem CID 23426109) has the molecular formula C32H55NaO12S and a molecular weight of 686.84 g/mol. Its IUPAC name is sodium [(3S,6S,8S,10S,13R,15R,17R)-6,8,15-trihydroxy-10,13-dimethyl-17-[(2R,5S)-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] sulfate.

Molecular Properties

• Compound Name: sodium [(3S,6S,8S,10S,13R,15R,17R)-6,8,15-trihydroxy-10,13-dimethyl-17-[(2R,5S)-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] sulfate
• PubChem CID: 23426109
• Molecular Formula: C32H55NaO12S
• Molecular Weight: 686.84 g/mol
• Exact Mass: 686.33
• IUPAC Name: sodium [(3S,6S,8S,10S,13R,15R,17R)-6,8,15-trihydroxy-10,13-dimethyl-17-[(2R,5S)-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] sulfate
• SMILES: CC(C)[C@H](CC[C@@H](C)[C@H]1CC(O)C2[C@]3(O)C[C@H](O)C4C[C@@H](OS(=O)(=O)[O-])CC[C@]4(C)C3CC[C@@]21C)OC1OCC(O)C(O)C1O.[Na+]
• InChI: InChI=1S/C32H56O12S.Na/c1-16(2)24(43-29-27(37)26(36)23(35)15-42-29)7-6-17(3)19-13-21(33)28-31(19,5)11-9-25-30(4)10-8-18(44-45(39,40)41)12-20(30)22(34)14-32(25,28)38;/h16-29,33-38H,6-15H2,1-5H3,(H,39,40,41);/q;+1/p-1/t17-,18+,19-,20?,21?,22+,23?,24+,25?,26?,27?,28?,29?,30+,31-,32+;/m1./s1
• InChIKey: DRZOYOXKWJSRGM-KBALKQLBSA-M
• XLogP: -1.55
• TPSA: 206.27 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	686.84
LogP ≤ 5	-1.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium [(3S,6S,8S,10S,13R,15R,17R)-6,8,15-trihydroxy-10,13-dimethyl-17-[(2R,5S)-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] sulfate?

The IUPAC name of sodium [(3S,6S,8S,10S,13R,15R,17R)-6,8,15-trihydroxy-10,13-dimethyl-17-[(2R,5S)-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] sulfate (CID 23426109) is sodium [(3S,6S,8S,10S,13R,15R,17R)-6,8,15-trihydroxy-10,13-dimethyl-17-[(2R,5S)-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] sulfate.

What is the SMILES notation for sodium [(3S,6S,8S,10S,13R,15R,17R)-6,8,15-trihydroxy-10,13-dimethyl-17-[(2R,5S)-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] sulfate?

The canonical SMILES for sodium [(3S,6S,8S,10S,13R,15R,17R)-6,8,15-trihydroxy-10,13-dimethyl-17-[(2R,5S)-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] sulfate is CC(C)[C@H](CC[C@@H](C)[C@H]1CC(O)C2[C@]3(O)C[C@H](O)C4C[C@@H](OS(=O)(=O)[O-])CC[C@]4(C)C3CC[C@@]21C)OC1OCC(O)C(O)C1O.[Na+].

What is the InChIKey of sodium [(3S,6S,8S,10S,13R,15R,17R)-6,8,15-trihydroxy-10,13-dimethyl-17-[(2R,5S)-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] sulfate?

The InChIKey is DRZOYOXKWJSRGM-KBALKQLBSA-M. The full InChI is InChI=1S/C32H56O12S.Na/c1-16(2)24(43-29-27(37)26(36)23(35)15-42-29)7-6-17(3)19-13-21(33)28-31(19,5)11-9-25-30(4)10-8-18(44-45(39,40)41)12-20(30)22(34)14-32(25,28)38;/h16-29,33-38H,6-15H2,1-5H3,(H,39,40,41);/q;+1/p-1/t17-,18+,19-,20?,21?,22+,23?,24+,25?,26?,27?,28?,29?,30+,31-,32+;/m1./s1.

What are the key properties of sodium [(3S,6S,8S,10S,13R,15R,17R)-6,8,15-trihydroxy-10,13-dimethyl-17-[(2R,5S)-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] sulfate?

sodium [(3S,6S,8S,10S,13R,15R,17R)-6,8,15-trihydroxy-10,13-dimethyl-17-[(2R,5S)-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] sulfate has a molecular weight of 686.84 g/mol, XLogP of -1.55, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for sodium [(3S,6S,8S,10S,13R,15R,17R)-6,8,15-trihydroxy-10,13-dimethyl-17-[(2R,5S)-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] sulfate is sourced from PubChem (CID 23426109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).