[(3S,5R,6R,9S,10R,13R,14R,17R)-17-[(E,2R)-5,6-dimethylhept-4-en-2-yl]-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate

C28H46O6S — CID 163144726

IUPAC[(3S,5R,6R,9S,10R,13R,14R,17R)-17-[(E,2R)-5,6-dimethylhept-4-en-2-yl]-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
SMILESC/C(=C\C[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O)C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
InChIInChI=1S/C28H46O6S/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-15-25(29)28(30)16-20(34-35(31,32)33)11-14-27(28,6)24(21)12-13-26(22,23)5/h7,15,17,19-20,22-25,29-30H,8-14,16H2,1-6H3,(H,31,32,33)/b18-7+/t19-,20+,22-,23+,24+,25-,26-,27-,28+/m1/s1
InChIKeyLCMFTVHYMAHXAW-PCHIUSGVSA-N
MW510.74 g/mol
LogP5.47
Rot. Bonds6

About [(3S,5R,6R,9S,10R,13R,14R,17R)-17-[(E,2R)-5,6-dimethylhept-4-en-2-yl]-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate

[(3S,5R,6R,9S,10R,13R,14R,17R)-17-[(E,2R)-5,6-dimethylhept-4-en-2-yl]-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate (PubChem CID 163144726) has the molecular formula C28H46O6S and a molecular weight of 510.74 g/mol. Its IUPAC name is [(3S,5R,6R,9S,10R,13R,14R,17R)-17-[(E,2R)-5,6-dimethylhept-4-en-2-yl]-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(3S,5R,6R,9S,10R,13R,14R,17R)-17-[(E,2R)-5,6-dimethylhept-4-en-2-yl]-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
PubChem CID163144726
Molecular FormulaC28H46O6S
Molecular Weight510.74 g/mol
Exact Mass510.30
IUPAC Name[(3S,5R,6R,9S,10R,13R,14R,17R)-17-[(E,2R)-5,6-dimethylhept-4-en-2-yl]-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
SMILESC/C(=C\C[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O)C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
InChIInChI=1S/C28H46O6S/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-15-25(29)28(30)16-20(34-35(31,32)33)11-14-27(28,6)24(21)12-13-26(22,23)5/h7,15,17,19-20,22-25,29-30H,8-14,16H2,1-6H3,(H,31,32,33)/b18-7+/t19-,20+,22-,23+,24+,25-,26-,27-,28+/m1/s1
InChIKeyLCMFTVHYMAHXAW-PCHIUSGVSA-N
XLogP5.47
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.74
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3S,5R,6R,9S,10R,13R,14R,17R)-17-[(E,2R)-5,6-dimethylhept-4-en-2-yl]-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 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

Frequently Asked Questions

What is the IUPAC name of [(3S,5R,6R,9S,10R,13R,14R,17R)-17-[(E,2R)-5,6-dimethylhept-4-en-2-yl]-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate?
The IUPAC name of [(3S,5R,6R,9S,10R,13R,14R,17R)-17-[(E,2R)-5,6-dimethylhept-4-en-2-yl]-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate (CID 163144726) is [(3S,5R,6R,9S,10R,13R,14R,17R)-17-[(E,2R)-5,6-dimethylhept-4-en-2-yl]-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate.
What is the SMILES notation for [(3S,5R,6R,9S,10R,13R,14R,17R)-17-[(E,2R)-5,6-dimethylhept-4-en-2-yl]-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate?
The canonical SMILES for [(3S,5R,6R,9S,10R,13R,14R,17R)-17-[(E,2R)-5,6-dimethylhept-4-en-2-yl]-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate is C/C(=C\C[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O)C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C.
What is the InChIKey of [(3S,5R,6R,9S,10R,13R,14R,17R)-17-[(E,2R)-5,6-dimethylhept-4-en-2-yl]-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate?
The InChIKey is LCMFTVHYMAHXAW-PCHIUSGVSA-N. The full InChI is InChI=1S/C28H46O6S/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-15-25(29)28(30)16-20(34-35(31,32)33)11-14-27(28,6)24(21)12-13-26(22,23)5/h7,15,17,19-20,22-25,29-30H,8-14,16H2,1-6H3,(H,31,32,33)/b18-7+/t19-,20+,22-,23+,24+,25-,26-,27-,28+/m1/s1.
What are the key properties of [(3S,5R,6R,9S,10R,13R,14R,17R)-17-[(E,2R)-5,6-dimethylhept-4-en-2-yl]-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate?
[(3S,5R,6R,9S,10R,13R,14R,17R)-17-[(E,2R)-5,6-dimethylhept-4-en-2-yl]-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate has a molecular weight of 510.74 g/mol, XLogP of 5.47, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R,6R,9S,10R,13R,14R,17R)-17-[(E,2R)-5,6-dimethylhept-4-en-2-yl]-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate is sourced from PubChem (CID 163144726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).