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

C28H48O11S — CID 10675288

About [(2S,3S,4S,5S,6R,7R,8R,9S,10R,13R,14R,17R)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-3,4,6,7-tetrahydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl] hydrogen sulfate

[(2S,3S,4S,5S,6R,7R,8R,9S,10R,13R,14R,17R)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-3,4,6,7-tetrahydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl] hydrogen sulfate (PubChem CID 10675288) has the molecular formula C28H48O11S and a molecular weight of 592.75 g/mol. Its IUPAC name is [(2S,3S,4S,5S,6R,7R,8R,9S,10R,13R,14R,17R)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-3,4,6,7-tetrahydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(2S,3S,4S,5S,6R,7R,8R,9S,10R,13R,14R,17R)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-3,4,6,7-tetrahydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl] hydrogen sulfate
• PubChem CID: 10675288
• Molecular Formula: C28H48O11S
• Molecular Weight: 592.75 g/mol
• Exact Mass: 592.29
• IUPAC Name: [(2S,3S,4S,5S,6R,7R,8R,9S,10R,13R,14R,17R)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-3,4,6,7-tetrahydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl] hydrogen sulfate
• SMILES: CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC(=O)[C@@H]2[C@@H]3[C@@H](O)[C@H](O)[C@H]4[C@H](O)[C@H](O)[C@@H](OS(=O)(=O)O)C[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C28H48O11S/c1-11(2)12(3)21(30)22(31)13(4)15-9-16(29)19-18-14(7-8-27(15,19)5)28(6)10-17(39-40(36,37)38)23(32)25(34)20(28)26(35)24(18)33/h11-15,17-26,30-35H,7-10H2,1-6H3,(H,36,37,38)/t12-,13-,14-,15+,17-,18+,19+,20+,21+,22+,23+,24+,25-,26+,27+,28+/m0/s1
• InChIKey: KOQPDCIZBSLUHT-VJJKBRSXSA-N
• XLogP: 0.55
• TPSA: 202.05 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.75
LogP ≤ 5	0.55
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5S,6R,7R,8R,9S,10R,13R,14R,17R)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-3,4,6,7-tetrahydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl] hydrogen sulfate?

The IUPAC name of [(2S,3S,4S,5S,6R,7R,8R,9S,10R,13R,14R,17R)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-3,4,6,7-tetrahydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl] hydrogen sulfate (CID 10675288) is [(2S,3S,4S,5S,6R,7R,8R,9S,10R,13R,14R,17R)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-3,4,6,7-tetrahydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl] hydrogen sulfate.

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

The canonical SMILES for [(2S,3S,4S,5S,6R,7R,8R,9S,10R,13R,14R,17R)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-3,4,6,7-tetrahydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl] hydrogen sulfate is CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC(=O)[C@@H]2[C@@H]3[C@@H](O)[C@H](O)[C@H]4[C@H](O)[C@H](O)[C@@H](OS(=O)(=O)O)C[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of [(2S,3S,4S,5S,6R,7R,8R,9S,10R,13R,14R,17R)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-3,4,6,7-tetrahydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl] hydrogen sulfate?

The InChIKey is KOQPDCIZBSLUHT-VJJKBRSXSA-N. The full InChI is InChI=1S/C28H48O11S/c1-11(2)12(3)21(30)22(31)13(4)15-9-16(29)19-18-14(7-8-27(15,19)5)28(6)10-17(39-40(36,37)38)23(32)25(34)20(28)26(35)24(18)33/h11-15,17-26,30-35H,7-10H2,1-6H3,(H,36,37,38)/t12-,13-,14-,15+,17-,18+,19+,20+,21+,22+,23+,24+,25-,26+,27+,28+/m0/s1.

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

[(2S,3S,4S,5S,6R,7R,8R,9S,10R,13R,14R,17R)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-3,4,6,7-tetrahydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl] hydrogen sulfate has a molecular weight of 592.75 g/mol, XLogP of 0.55, 7 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4S,5S,6R,7R,8R,9S,10R,13R,14R,17R)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-3,4,6,7-tetrahydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl] hydrogen sulfate is sourced from PubChem (CID 10675288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).