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

C27H46O9S2 — CID 163139962

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

[(3S,5S,6S,8S,10S,13S,14S,17R)-17-[(2S,3R)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate (PubChem CID 163139962) has the molecular formula C27H46O9S2 and a molecular weight of 578.79 g/mol. Its IUPAC name is [(3S,5S,6S,8S,10S,13S,14S,17R)-17-[(2S,3R)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(3S,5S,6S,8S,10S,13S,14S,17R)-17-[(2S,3R)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate
• PubChem CID: 163139962
• Molecular Formula: C27H46O9S2
• Molecular Weight: 578.79 g/mol
• Exact Mass: 578.26
• IUPAC Name: [(3S,5S,6S,8S,10S,13S,14S,17R)-17-[(2S,3R)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate
• SMILES: CC(C)CC[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](OS(=O)(=O)O)[C@H]4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)C3=CC[C@]12C
• InChI: InChI=1S/C27H46O9S2/c1-16(2)6-9-24(28)17(3)20-7-8-21-19-15-25(36-38(32,33)34)23-14-18(35-37(29,30)31)10-12-27(23,5)22(19)11-13-26(20,21)4/h11,16-21,23-25,28H,6-10,12-15H2,1-5H3,(H,29,30,31)(H,32,33,34)/t17-,18-,19-,20+,21-,23+,24+,25-,26+,27+/m0/s1
• InChIKey: JLCOHAZROITBAT-FLKGRDIBSA-N
• XLogP: 4.98
• TPSA: 147.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.79
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,5S,6S,8S,10S,13S,14S,17R)-17-[(2S,3R)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate?

The IUPAC name of [(3S,5S,6S,8S,10S,13S,14S,17R)-17-[(2S,3R)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate (CID 163139962) is [(3S,5S,6S,8S,10S,13S,14S,17R)-17-[(2S,3R)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate.

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

The canonical SMILES for [(3S,5S,6S,8S,10S,13S,14S,17R)-17-[(2S,3R)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate is CC(C)CC[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](OS(=O)(=O)O)[C@H]4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)C3=CC[C@]12C.

What is the InChIKey of [(3S,5S,6S,8S,10S,13S,14S,17R)-17-[(2S,3R)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate?

The InChIKey is JLCOHAZROITBAT-FLKGRDIBSA-N. The full InChI is InChI=1S/C27H46O9S2/c1-16(2)6-9-24(28)17(3)20-7-8-21-19-15-25(36-38(32,33)34)23-14-18(35-37(29,30)31)10-12-27(23,5)22(19)11-13-26(20,21)4/h11,16-21,23-25,28H,6-10,12-15H2,1-5H3,(H,29,30,31)(H,32,33,34)/t17-,18-,19-,20+,21-,23+,24+,25-,26+,27+/m0/s1.

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

[(3S,5S,6S,8S,10S,13S,14S,17R)-17-[(2S,3R)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate has a molecular weight of 578.79 g/mol, XLogP of 4.98, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5S,6S,8S,10S,13S,14S,17R)-17-[(2S,3R)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate is sourced from PubChem (CID 163139962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).