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

C29H52O10S2 — CID 118725126

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

[(2S,3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S,3R,4S,5S)-3,4-dihydroxy-5,6,6-trimethylheptan-2-yl]-10,13-dimethyl-2-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate (PubChem CID 118725126) has the molecular formula C29H52O10S2 and a molecular weight of 624.86 g/mol. Its IUPAC name is [(2S,3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S,3R,4S,5S)-3,4-dihydroxy-5,6,6-trimethylheptan-2-yl]-10,13-dimethyl-2-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(2S,3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S,3R,4S,5S)-3,4-dihydroxy-5,6,6-trimethylheptan-2-yl]-10,13-dimethyl-2-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
• PubChem CID: 118725126
• Molecular Formula: C29H52O10S2
• Molecular Weight: 624.86 g/mol
• Exact Mass: 624.30
• IUPAC Name: [(2S,3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S,3R,4S,5S)-3,4-dihydroxy-5,6,6-trimethylheptan-2-yl]-10,13-dimethyl-2-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
• SMILES: C[C@H]([C@@H](O)[C@@H](O)[C@@H](C)C(C)(C)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/C29H52O10S2/c1-16(25(30)26(31)17(2)27(3,4)5)20-10-11-21-19-9-8-18-14-23(38-40(32,33)34)24(39-41(35,36)37)15-29(18,7)22(19)12-13-28(20,21)6/h16-26,30-31H,8-15H2,1-7H3,(H,32,33,34)(H,35,36,37)/t16-,17+,18-,19-,20+,21-,22-,23-,24-,25+,26-,28+,29-/m0/s1
• InChIKey: HFEWNUSXLMSJMY-BCAYFTCUSA-N
• XLogP: 4.67
• TPSA: 167.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.86
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	4
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 [(2S,3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S,3R,4S,5S)-3,4-dihydroxy-5,6,6-trimethylheptan-2-yl]-10,13-dimethyl-2-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate?

The IUPAC name of [(2S,3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S,3R,4S,5S)-3,4-dihydroxy-5,6,6-trimethylheptan-2-yl]-10,13-dimethyl-2-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate (CID 118725126) is [(2S,3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S,3R,4S,5S)-3,4-dihydroxy-5,6,6-trimethylheptan-2-yl]-10,13-dimethyl-2-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate.

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

The canonical SMILES for [(2S,3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S,3R,4S,5S)-3,4-dihydroxy-5,6,6-trimethylheptan-2-yl]-10,13-dimethyl-2-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate is C[C@H]([C@@H](O)[C@@H](O)[C@@H](C)C(C)(C)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 [(2S,3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S,3R,4S,5S)-3,4-dihydroxy-5,6,6-trimethylheptan-2-yl]-10,13-dimethyl-2-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate?

The InChIKey is HFEWNUSXLMSJMY-BCAYFTCUSA-N. The full InChI is InChI=1S/C29H52O10S2/c1-16(25(30)26(31)17(2)27(3,4)5)20-10-11-21-19-9-8-18-14-23(38-40(32,33)34)24(39-41(35,36)37)15-29(18,7)22(19)12-13-28(20,21)6/h16-26,30-31H,8-15H2,1-7H3,(H,32,33,34)(H,35,36,37)/t16-,17+,18-,19-,20+,21-,22-,23-,24-,25+,26-,28+,29-/m0/s1.

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

[(2S,3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S,3R,4S,5S)-3,4-dihydroxy-5,6,6-trimethylheptan-2-yl]-10,13-dimethyl-2-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate has a molecular weight of 624.86 g/mol, XLogP of 4.67, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S,3R,4S,5S)-3,4-dihydroxy-5,6,6-trimethylheptan-2-yl]-10,13-dimethyl-2-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate is sourced from PubChem (CID 118725126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).