[(3S,8S,9S,10R,13R,14S)-17-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate

C27H44O5S — CID 170075266

IUPAC[(3S,8S,9S,10R,13R,14S)-17-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
SMILESC[C@H](CCC1OC1(C)C)C1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H44O5S/c1-17(6-11-24-25(2,3)31-24)21-9-10-22-20-8-7-18-16-19(32-33(28,29)30)12-14-26(18,4)23(20)13-15-27(21,22)5/h7,17,19-24H,6,8-16H2,1-5H3,(H,28,29,30)/t17-,19+,20+,21?,22+,23+,24?,26+,27-/m1/s1
InChIKeyXQZVEINVXVYVKT-MEVYOSNQSA-N
MW480.71 g/mol
LogP6.35
Rot. Bonds6

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

[(3S,8S,9S,10R,13R,14S)-17-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate (PubChem CID 170075266) has the molecular formula C27H44O5S and a molecular weight of 480.71 g/mol. Its IUPAC name is [(3S,8S,9S,10R,13R,14S)-17-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(3S,8S,9S,10R,13R,14S)-17-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
PubChem CID170075266
Molecular FormulaC27H44O5S
Molecular Weight480.71 g/mol
Exact Mass480.29
IUPAC Name[(3S,8S,9S,10R,13R,14S)-17-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
SMILESC[C@H](CCC1OC1(C)C)C1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H44O5S/c1-17(6-11-24-25(2,3)31-24)21-9-10-22-20-8-7-18-16-19(32-33(28,29)30)12-14-26(18,4)23(20)13-15-27(21,22)5/h7,17,19-24H,6,8-16H2,1-5H3,(H,28,29,30)/t17-,19+,20+,21?,22+,23+,24?,26+,27-/m1/s1
InChIKeyXQZVEINVXVYVKT-MEVYOSNQSA-N
XLogP6.35
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.71
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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

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Related Compounds

[17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 85046419
[(3S,8S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 163452773
[10,13-dimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 171158764
CID 131872039
CID 131872039
sodium [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate
CID 171157676
disodium;(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-sulfonatooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 169441707
potassium [(3S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate
CID 23691953
potassium [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate
CID 56924612
sodium [(3S,8R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate
CID 126963488
[(3R,8R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] methanesulfonate
CID 89058785
[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfo sulfate
CID 57346578
[(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

Frequently Asked Questions

What is the IUPAC name of [(3S,8S,9S,10R,13R,14S)-17-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate?
The IUPAC name of [(3S,8S,9S,10R,13R,14S)-17-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate (CID 170075266) is [(3S,8S,9S,10R,13R,14S)-17-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate.
What is the SMILES notation for [(3S,8S,9S,10R,13R,14S)-17-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate?
The canonical SMILES for [(3S,8S,9S,10R,13R,14S)-17-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate is C[C@H](CCC1OC1(C)C)C1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(3S,8S,9S,10R,13R,14S)-17-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate?
The InChIKey is XQZVEINVXVYVKT-MEVYOSNQSA-N. The full InChI is InChI=1S/C27H44O5S/c1-17(6-11-24-25(2,3)31-24)21-9-10-22-20-8-7-18-16-19(32-33(28,29)30)12-14-26(18,4)23(20)13-15-27(21,22)5/h7,17,19-24H,6,8-16H2,1-5H3,(H,28,29,30)/t17-,19+,20+,21?,22+,23+,24?,26+,27-/m1/s1.
What are the key properties of [(3S,8S,9S,10R,13R,14S)-17-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate?
[(3S,8S,9S,10R,13R,14S)-17-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate has a molecular weight of 480.71 g/mol, XLogP of 6.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8S,9S,10R,13R,14S)-17-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate is sourced from PubChem (CID 170075266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).