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

C27H46O8S2 — CID 169048231

IUPAC[(6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-(trioxidanylsulfanyloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] hydrogen sulfate
SMILESCC(CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OSOOO)CC[C@]4(C)[C@H]3CC[C@]12C)COS(=O)(=O)O
InChIInChI=1S/C27H46O8S2/c1-18(17-32-37(29,30)31)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(33-36-35-34-28)12-14-26(20,3)25(22)13-15-27(23,24)4/h8,18-19,21-25,28H,5-7,9-17H2,1-4H3,(H,29,30,31)/t18?,19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
InChIKeyOSMYAWGGPJHGDP-CCDZVGGQSA-N
MW562.79 g/mol
LogP7.20
Rot. Bonds12

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

[(6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-(trioxidanylsulfanyloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] hydrogen sulfate (PubChem CID 169048231) has the molecular formula C27H46O8S2 and a molecular weight of 562.79 g/mol. Its IUPAC name is [(6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-(trioxidanylsulfanyloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] hydrogen sulfate.

Molecular Properties

Compound Name[(6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-(trioxidanylsulfanyloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] hydrogen sulfate
PubChem CID169048231
Molecular FormulaC27H46O8S2
Molecular Weight562.79 g/mol
Exact Mass562.26
IUPAC Name[(6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-(trioxidanylsulfanyloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] hydrogen sulfate
SMILESCC(CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OSOOO)CC[C@]4(C)[C@H]3CC[C@]12C)COS(=O)(=O)O
InChIInChI=1S/C27H46O8S2/c1-18(17-32-37(29,30)31)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(33-36-35-34-28)12-14-26(20,3)25(22)13-15-27(23,24)4/h8,18-19,21-25,28H,5-7,9-17H2,1-4H3,(H,29,30,31)/t18?,19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
InChIKeyOSMYAWGGPJHGDP-CCDZVGGQSA-N
XLogP7.20
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.79
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(6R)-6-[(2S,3S,10R,13R,17R)-10,13-dimethyl-2,3-disulfooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] hydrogen sulfate
CID 22832402
[(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
[(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
(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-ol;sulfo hydrogen sulfate
CID 175870049
[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
[(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
[6-(3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylheptyl] acetate
CID 634645
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
[(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
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
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-7-hydroperoxy-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-ol
CID 87646375

Frequently Asked Questions

What is the IUPAC name of [(6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-(trioxidanylsulfanyloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] hydrogen sulfate?
The IUPAC name of [(6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-(trioxidanylsulfanyloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] hydrogen sulfate (CID 169048231) is [(6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-(trioxidanylsulfanyloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] hydrogen sulfate.
What is the SMILES notation for [(6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-(trioxidanylsulfanyloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] hydrogen sulfate?
The canonical SMILES for [(6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-(trioxidanylsulfanyloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] hydrogen sulfate is CC(CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OSOOO)CC[C@]4(C)[C@H]3CC[C@]12C)COS(=O)(=O)O.
What is the InChIKey of [(6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-(trioxidanylsulfanyloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] hydrogen sulfate?
The InChIKey is OSMYAWGGPJHGDP-CCDZVGGQSA-N. The full InChI is InChI=1S/C27H46O8S2/c1-18(17-32-37(29,30)31)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(33-36-35-34-28)12-14-26(20,3)25(22)13-15-27(23,24)4/h8,18-19,21-25,28H,5-7,9-17H2,1-4H3,(H,29,30,31)/t18?,19-,21+,22+,23-,24+,25+,26+,27-/m1/s1.
What are the key properties of [(6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-(trioxidanylsulfanyloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] hydrogen sulfate?
[(6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-(trioxidanylsulfanyloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] hydrogen sulfate has a molecular weight of 562.79 g/mol, XLogP of 7.20, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-(trioxidanylsulfanyloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] hydrogen sulfate is sourced from PubChem (CID 169048231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).