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

C25H44O6S — CID 166497948

IUPAC[(4S)-6-hydroxy-4-[(3S,5S,10S,13R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexyl] hydrogen sulfate
SMILESC[C@]12CCC3C(CC[C@H]4C[C@@H](O)CC[C@]34C)C1CCC2[C@H](CCO)CCCOS(=O)(=O)O
InChIInChI=1S/C25H44O6S/c1-24-12-9-19(27)16-18(24)5-6-20-22-8-7-21(25(22,2)13-10-23(20)24)17(11-14-26)4-3-15-31-32(28,29)30/h17-23,26-27H,3-16H2,1-2H3,(H,28,29,30)/t17-,18-,19-,20?,21?,22?,23?,24-,25+/m0/s1
InChIKeySDSLJDLYBGHVMZ-OUVXGPRQSA-N
MW472.69 g/mol
LogP4.60
Rot. Bonds8

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

[(4S)-6-hydroxy-4-[(3S,5S,10S,13R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexyl] hydrogen sulfate (PubChem CID 166497948) has the molecular formula C25H44O6S and a molecular weight of 472.69 g/mol. Its IUPAC name is [(4S)-6-hydroxy-4-[(3S,5S,10S,13R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexyl] hydrogen sulfate.

Molecular Properties

Compound Name[(4S)-6-hydroxy-4-[(3S,5S,10S,13R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexyl] hydrogen sulfate
PubChem CID166497948
Molecular FormulaC25H44O6S
Molecular Weight472.69 g/mol
Exact Mass472.29
IUPAC Name[(4S)-6-hydroxy-4-[(3S,5S,10S,13R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexyl] hydrogen sulfate
SMILESC[C@]12CCC3C(CC[C@H]4C[C@@H](O)CC[C@]34C)C1CCC2[C@H](CCO)CCCOS(=O)(=O)O
InChIInChI=1S/C25H44O6S/c1-24-12-9-19(27)16-18(24)5-6-20-22-8-7-21(25(22,2)13-10-23(20)24)17(11-14-26)4-3-15-31-32(28,29)30/h17-23,26-27H,3-16H2,1-2H3,(H,28,29,30)/t17-,18-,19-,20?,21?,22?,23?,24-,25+/m0/s1
InChIKeySDSLJDLYBGHVMZ-OUVXGPRQSA-N
XLogP4.60
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.69
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl] hydrogen sulfate
CID 51034056
[(4R)-4-[(3S,5S,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl] hydrogen sulfate
CID 166497951
[(4R)-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl] hydrogen sulfate
CID 166497935
(3R,5R,8R,9S,10S,13S,14R,17S)-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 125029275
17-(5-hydroxypentan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 4530977
(3R,5R,8R,9S,10S,13S,14S,17S)-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;sulfuric acid
CID 146442694
hydroxy-[(4R)-4-[(3R,5R,10S,13R,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentoxy]-oxophosphanium
CID 69296234
4-[(3R,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl dimethyl phosphate
CID 144822312
[(8R,9R,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] hydrogen sulfate
CID 87516194
[(2R,6R)-7-hydroxy-2-[(2S,3S,5S,8R,9S,10S,13S,14S,17R)-2-hydroxy-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptyl] hydrogen sulfate
CID 100927173
[(2R,6R)-7-hydroxy-2-[(2S,3S,8R,9S,10S,13S,14S,17R)-2-hydroxy-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptyl] hydrogen sulfate
CID 10699327
methyl (4R)-4-[(8R,9S,10S,13R,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 58463084

Frequently Asked Questions

What is the IUPAC name of [(4S)-6-hydroxy-4-[(3S,5S,10S,13R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexyl] hydrogen sulfate?
The IUPAC name of [(4S)-6-hydroxy-4-[(3S,5S,10S,13R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexyl] hydrogen sulfate (CID 166497948) is [(4S)-6-hydroxy-4-[(3S,5S,10S,13R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexyl] hydrogen sulfate.
What is the SMILES notation for [(4S)-6-hydroxy-4-[(3S,5S,10S,13R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexyl] hydrogen sulfate?
The canonical SMILES for [(4S)-6-hydroxy-4-[(3S,5S,10S,13R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexyl] hydrogen sulfate is C[C@]12CCC3C(CC[C@H]4C[C@@H](O)CC[C@]34C)C1CCC2[C@H](CCO)CCCOS(=O)(=O)O.
What is the InChIKey of [(4S)-6-hydroxy-4-[(3S,5S,10S,13R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexyl] hydrogen sulfate?
The InChIKey is SDSLJDLYBGHVMZ-OUVXGPRQSA-N. The full InChI is InChI=1S/C25H44O6S/c1-24-12-9-19(27)16-18(24)5-6-20-22-8-7-21(25(22,2)13-10-23(20)24)17(11-14-26)4-3-15-31-32(28,29)30/h17-23,26-27H,3-16H2,1-2H3,(H,28,29,30)/t17-,18-,19-,20?,21?,22?,23?,24-,25+/m0/s1.
What are the key properties of [(4S)-6-hydroxy-4-[(3S,5S,10S,13R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexyl] hydrogen sulfate?
[(4S)-6-hydroxy-4-[(3S,5S,10S,13R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexyl] hydrogen sulfate has a molecular weight of 472.69 g/mol, XLogP of 4.60, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-6-hydroxy-4-[(3S,5S,10S,13R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexyl] hydrogen sulfate is sourced from PubChem (CID 166497948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).