[(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

C24H42O5S — CID 166497951

IUPAC[(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
SMILESC[C@H](CCCOS(=O)(=O)O)[C@H]1CCC2C3CC[C@H]4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C24H42O5S/c1-16(5-4-14-29-30(26,27)28)20-8-9-21-19-7-6-17-15-18(25)10-12-23(17,2)22(19)11-13-24(20,21)3/h16-22,25H,4-15H2,1-3H3,(H,26,27,28)/t16-,17+,18+,19?,20-,21?,22?,23+,24-/m1/s1
InChIKeyXQMRPCDUWBHCFI-JIEFMEPQSA-N
MW442.66 g/mol
LogP5.24
Rot. Bonds6

About [(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

[(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 (PubChem CID 166497951) has the molecular formula C24H42O5S and a molecular weight of 442.66 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID166497951
Molecular FormulaC24H42O5S
Molecular Weight442.66 g/mol
Exact Mass442.28
IUPAC Name[(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
SMILESC[C@H](CCCOS(=O)(=O)O)[C@H]1CCC2C3CC[C@H]4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C24H42O5S/c1-16(5-4-14-29-30(26,27)28)20-8-9-21-19-7-6-17-15-18(25)10-12-23(17,2)22(19)11-13-24(20,21)3/h16-22,25H,4-15H2,1-3H3,(H,26,27,28)/t16-,17+,18+,19?,20-,21?,22?,23+,24-/m1/s1
InChIKeyXQMRPCDUWBHCFI-JIEFMEPQSA-N
XLogP5.24
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.66
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(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 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,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
[(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
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
(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
10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70792447
(3R,5S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 45044206
(3S,5S,8R,9S,10S,13R,14S,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162919370
(5S,8R,9S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70575638
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,10S,13R)-10,13-dimethyl-17-pentan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70998507

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@H](CCCOS(=O)(=O)O)[C@H]1CCC2C3CC[C@H]4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of [(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?
The InChIKey is XQMRPCDUWBHCFI-JIEFMEPQSA-N. The full InChI is InChI=1S/C24H42O5S/c1-16(5-4-14-29-30(26,27)28)20-8-9-21-19-7-6-17-15-18(25)10-12-23(17,2)22(19)11-13-24(20,21)3/h16-22,25H,4-15H2,1-3H3,(H,26,27,28)/t16-,17+,18+,19?,20-,21?,22?,23+,24-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 442.66 g/mol, XLogP of 5.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 166497951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).