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

C27H48O9S2 — CID 101423890

IUPAC[(8S,9S,10R,13S,14S,17R)-4-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-1-sulfooxyheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
SMILESCC(C)CCC[C@@H](COS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C(O)C(OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H48O9S2/c1-17(2)6-5-7-18(16-35-37(29,30)31)20-10-11-21-19-8-9-23-25(28)24(36-38(32,33)34)13-15-27(23,4)22(19)12-14-26(20,21)3/h17-25,28H,5-16H2,1-4H3,(H,29,30,31)(H,32,33,34)/t18-,19-,20+,21-,22-,23?,24?,25?,26+,27+/m0/s1
InChIKeyMYGOSFLYSKNPPC-SDYAQELLSA-N
MW580.81 g/mol
LogP5.07
Rot. Bonds10

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

[(8S,9S,10R,13S,14S,17R)-4-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-1-sulfooxyheptan-2-yl]-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 101423890) has the molecular formula C27H48O9S2 and a molecular weight of 580.81 g/mol. Its IUPAC name is [(8S,9S,10R,13S,14S,17R)-4-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-1-sulfooxyheptan-2-yl]-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[(8S,9S,10R,13S,14S,17R)-4-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-1-sulfooxyheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
PubChem CID101423890
Molecular FormulaC27H48O9S2
Molecular Weight580.81 g/mol
Exact Mass580.27
IUPAC Name[(8S,9S,10R,13S,14S,17R)-4-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-1-sulfooxyheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
SMILESCC(C)CCC[C@@H](COS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C(O)C(OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H48O9S2/c1-17(2)6-5-7-18(16-35-37(29,30)31)20-10-11-21-19-8-9-23-25(28)24(36-38(32,33)34)13-15-27(23,4)22(19)12-14-26(20,21)3/h17-25,28H,5-16H2,1-4H3,(H,29,30,31)(H,32,33,34)/t18-,19-,20+,21-,22-,23?,24?,25?,26+,27+/m0/s1
InChIKeyMYGOSFLYSKNPPC-SDYAQELLSA-N
XLogP5.07
TPSA147.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.81
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

[(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
[(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
[(3R,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-1-sulfooxyheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 163123753
[10,13-dimethyl-17-(6-methyl-1-sulfooxyheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 14238127
[(2S,3S,5S,10S,13R,17R)-3-hydroxy-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-2-yl] hydrogen sulfate
CID 513880
[(2S,3S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-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 10415490
disodium;[(3R,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-1-sulfonatooxyheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate
CID 44566769
[(3R,4S,5S,10S,11S,13S,17R)-4,11-dihydroxy-10,13-dimethyl-17-[(E,2R)-5-methyl-1-sulfooxyhex-3-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 10371742
[(3R,5S,8R,9S,10S,13R,14S,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-yl] hydrogen sulfate
CID 99594443
(3S,4S,5R,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol
CID 124920057
(4S,5R)-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]phenanthrene-3,4-diol
CID 45044284
azane;[(3S,5S,8R,9S,10S,13R,14S,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-yl] hydrogen sulfate
CID 175821433

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,10R,13S,14S,17R)-4-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-1-sulfooxyheptan-2-yl]-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 [(8S,9S,10R,13S,14S,17R)-4-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-1-sulfooxyheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate (CID 101423890) is [(8S,9S,10R,13S,14S,17R)-4-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-1-sulfooxyheptan-2-yl]-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 [(8S,9S,10R,13S,14S,17R)-4-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-1-sulfooxyheptan-2-yl]-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 [(8S,9S,10R,13S,14S,17R)-4-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-1-sulfooxyheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate is CC(C)CCC[C@@H](COS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C(O)C(OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(8S,9S,10R,13S,14S,17R)-4-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-1-sulfooxyheptan-2-yl]-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 MYGOSFLYSKNPPC-SDYAQELLSA-N. The full InChI is InChI=1S/C27H48O9S2/c1-17(2)6-5-7-18(16-35-37(29,30)31)20-10-11-21-19-8-9-23-25(28)24(36-38(32,33)34)13-15-27(23,4)22(19)12-14-26(20,21)3/h17-25,28H,5-16H2,1-4H3,(H,29,30,31)(H,32,33,34)/t18-,19-,20+,21-,22-,23?,24?,25?,26+,27+/m0/s1.
What are the key properties of [(8S,9S,10R,13S,14S,17R)-4-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-1-sulfooxyheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate?
[(8S,9S,10R,13S,14S,17R)-4-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-1-sulfooxyheptan-2-yl]-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 580.81 g/mol, XLogP of 5.07, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9S,10R,13S,14S,17R)-4-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-1-sulfooxyheptan-2-yl]-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 101423890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).