[(3S,6S,8S,10S,13R,15S,17R)-3,8,15-trihydroxy-17-[(2R,5S)-5-[(2R,3R,4R,5S)-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] hydrogen sulfate

C33H58O12S — CID 163151569

About [(3S,6S,8S,10S,13R,15S,17R)-3,8,15-trihydroxy-17-[(2R,5S)-5-[(2R,3R,4R,5S)-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] hydrogen sulfate

[(3S,6S,8S,10S,13R,15S,17R)-3,8,15-trihydroxy-17-[(2R,5S)-5-[(2R,3R,4R,5S)-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] hydrogen sulfate (PubChem CID 163151569) has the molecular formula C33H58O12S and a molecular weight of 678.88 g/mol. Its IUPAC name is [(3S,6S,8S,10S,13R,15S,17R)-3,8,15-trihydroxy-17-[(2R,5S)-5-[(2R,3R,4R,5S)-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(3S,6S,8S,10S,13R,15S,17R)-3,8,15-trihydroxy-17-[(2R,5S)-5-[(2R,3R,4R,5S)-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] hydrogen sulfate
• PubChem CID: 163151569
• Molecular Formula: C33H58O12S
• Molecular Weight: 678.88 g/mol
• Exact Mass: 678.36
• IUPAC Name: [(3S,6S,8S,10S,13R,15S,17R)-3,8,15-trihydroxy-17-[(2R,5S)-5-[(2R,3R,4R,5S)-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] hydrogen sulfate
• SMILES: CO[C@@H]1[C@@H](O)[C@H](O[C@@H](CC[C@@H](C)[C@H]2CC(O)C3[C@]4(O)C[C@H](OS(=O)(=O)O)C5C[C@@H](O)CC[C@]5(C)C4CC[C@@]32C)C(C)C)O[C@H]1CO
• InChI: InChI=1S/C33H58O12S/c1-17(2)23(43-30-27(37)28(42-6)25(16-34)44-30)8-7-18(3)20-14-22(36)29-32(20,5)12-10-26-31(4)11-9-19(35)13-21(31)24(15-33(26,29)38)45-46(39,40)41/h17-30,34-38H,7-16H2,1-6H3,(H,39,40,41)/t18-,19+,20-,21?,22?,23+,24+,25+,26?,27-,28+,29?,30-,31+,32-,33+/m1/s1
• InChIKey: NNJQCKSXTPHYQI-WWQKWNAXSA-N
• XLogP: 2.44
• TPSA: 192.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	678.88
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,6S,8S,10S,13R,15S,17R)-3,8,15-trihydroxy-17-[(2R,5S)-5-[(2R,3R,4R,5S)-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] hydrogen sulfate?

The IUPAC name of [(3S,6S,8S,10S,13R,15S,17R)-3,8,15-trihydroxy-17-[(2R,5S)-5-[(2R,3R,4R,5S)-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] hydrogen sulfate (CID 163151569) is [(3S,6S,8S,10S,13R,15S,17R)-3,8,15-trihydroxy-17-[(2R,5S)-5-[(2R,3R,4R,5S)-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] hydrogen sulfate.

What is the SMILES notation for [(3S,6S,8S,10S,13R,15S,17R)-3,8,15-trihydroxy-17-[(2R,5S)-5-[(2R,3R,4R,5S)-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] hydrogen sulfate?

The canonical SMILES for [(3S,6S,8S,10S,13R,15S,17R)-3,8,15-trihydroxy-17-[(2R,5S)-5-[(2R,3R,4R,5S)-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] hydrogen sulfate is CO[C@@H]1[C@@H](O)[C@H](O[C@@H](CC[C@@H](C)[C@H]2CC(O)C3[C@]4(O)C[C@H](OS(=O)(=O)O)C5C[C@@H](O)CC[C@]5(C)C4CC[C@@]32C)C(C)C)O[C@H]1CO.

What is the InChIKey of [(3S,6S,8S,10S,13R,15S,17R)-3,8,15-trihydroxy-17-[(2R,5S)-5-[(2R,3R,4R,5S)-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] hydrogen sulfate?

The InChIKey is NNJQCKSXTPHYQI-WWQKWNAXSA-N. The full InChI is InChI=1S/C33H58O12S/c1-17(2)23(43-30-27(37)28(42-6)25(16-34)44-30)8-7-18(3)20-14-22(36)29-32(20,5)12-10-26-31(4)11-9-19(35)13-21(31)24(15-33(26,29)38)45-46(39,40)41/h17-30,34-38H,7-16H2,1-6H3,(H,39,40,41)/t18-,19+,20-,21?,22?,23+,24+,25+,26?,27-,28+,29?,30-,31+,32-,33+/m1/s1.

What are the key properties of [(3S,6S,8S,10S,13R,15S,17R)-3,8,15-trihydroxy-17-[(2R,5S)-5-[(2R,3R,4R,5S)-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] hydrogen sulfate?

[(3S,6S,8S,10S,13R,15S,17R)-3,8,15-trihydroxy-17-[(2R,5S)-5-[(2R,3R,4R,5S)-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] hydrogen sulfate has a molecular weight of 678.88 g/mol, XLogP of 2.44, 11 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,6S,8S,10S,13R,15S,17R)-3,8,15-trihydroxy-17-[(2R,5S)-5-[(2R,3R,4R,5S)-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] hydrogen sulfate is sourced from PubChem (CID 163151569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).