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

C32H56O12S — CID 163173215

About [(3S,6S,8S,10S,13R,15S,17R)-17-[(2R,5S)-5-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-methylheptan-2-yl]-3,8,15-trihydroxy-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)-17-[(2R,5S)-5-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-methylheptan-2-yl]-3,8,15-trihydroxy-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 163173215) has the molecular formula C32H56O12S and a molecular weight of 664.86 g/mol. Its IUPAC name is [(3S,6S,8S,10S,13R,15S,17R)-17-[(2R,5S)-5-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-methylheptan-2-yl]-3,8,15-trihydroxy-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)-17-[(2R,5S)-5-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-methylheptan-2-yl]-3,8,15-trihydroxy-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: 163173215
• Molecular Formula: C32H56O12S
• Molecular Weight: 664.86 g/mol
• Exact Mass: 664.35
• IUPAC Name: [(3S,6S,8S,10S,13R,15S,17R)-17-[(2R,5S)-5-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-methylheptan-2-yl]-3,8,15-trihydroxy-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: CC(C)[C@H](CC[C@@H](C)[C@H]1CC(O)C2[C@]3(O)C[C@H](OS(=O)(=O)O)C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C)O[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O
• InChI: InChI=1S/C32H56O12S/c1-16(2)22(42-29-27(37)26(36)24(15-33)43-29)7-6-17(3)19-13-21(35)28-31(19,5)11-9-25-30(4)10-8-18(34)12-20(30)23(14-32(25,28)38)44-45(39,40)41/h16-29,33-38H,6-15H2,1-5H3,(H,39,40,41)/t17-,18+,19-,20?,21?,22+,23+,24+,25?,26+,27-,28?,29-,30+,31-,32+/m1/s1
• InChIKey: WFOQAPJSHVSDOT-GVTARQPOSA-N
• XLogP: 1.79
• TPSA: 203.44 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	664.86
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	7
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)-17-[(2R,5S)-5-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-methylheptan-2-yl]-3,8,15-trihydroxy-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)-17-[(2R,5S)-5-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-methylheptan-2-yl]-3,8,15-trihydroxy-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 163173215) is [(3S,6S,8S,10S,13R,15S,17R)-17-[(2R,5S)-5-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-methylheptan-2-yl]-3,8,15-trihydroxy-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)-17-[(2R,5S)-5-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-methylheptan-2-yl]-3,8,15-trihydroxy-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)-17-[(2R,5S)-5-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-methylheptan-2-yl]-3,8,15-trihydroxy-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 CC(C)[C@H](CC[C@@H](C)[C@H]1CC(O)C2[C@]3(O)C[C@H](OS(=O)(=O)O)C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C)O[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O.

What is the InChIKey of [(3S,6S,8S,10S,13R,15S,17R)-17-[(2R,5S)-5-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-methylheptan-2-yl]-3,8,15-trihydroxy-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 WFOQAPJSHVSDOT-GVTARQPOSA-N. The full InChI is InChI=1S/C32H56O12S/c1-16(2)22(42-29-27(37)26(36)24(15-33)43-29)7-6-17(3)19-13-21(35)28-31(19,5)11-9-25-30(4)10-8-18(34)12-20(30)23(14-32(25,28)38)44-45(39,40)41/h16-29,33-38H,6-15H2,1-5H3,(H,39,40,41)/t17-,18+,19-,20?,21?,22+,23+,24+,25?,26+,27-,28?,29-,30+,31-,32+/m1/s1.

What are the key properties of [(3S,6S,8S,10S,13R,15S,17R)-17-[(2R,5S)-5-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-methylheptan-2-yl]-3,8,15-trihydroxy-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)-17-[(2R,5S)-5-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-methylheptan-2-yl]-3,8,15-trihydroxy-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 664.86 g/mol, XLogP of 1.79, 10 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,6S,8S,10S,13R,15S,17R)-17-[(2R,5S)-5-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-methylheptan-2-yl]-3,8,15-trihydroxy-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 163173215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).