[(4R)-4-[(2Z,5S,7R,8R,9S,10S,12S,13R,14S,17R)-2-benzylidene-7,12-dihydroxy-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl] hydrogen sulfate

C31H44O7S — CID 171121388

IUPAC[(4R)-4-[(2Z,5S,7R,8R,9S,10S,12S,13R,14S,17R)-2-benzylidene-7,12-dihydroxy-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl] hydrogen sulfate
SMILESC[C@H](CCCOS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4CC(=O)/C(=C\c5ccccc5)C[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIInChI=1S/C31H44O7S/c1-19(8-7-13-38-39(35,36)37)23-11-12-24-29-25(17-28(34)31(23,24)3)30(2)18-21(14-20-9-5-4-6-10-20)26(32)15-22(30)16-27(29)33/h4-6,9-10,14,19,22-25,27-29,33-34H,7-8,11-13,15-18H2,1-3H3,(H,35,36,37)/b21-14-/t19-,22-,23-,24+,25+,27-,28+,29+,30+,31-/m1/s1
InChIKeyONEUIDDHJDKZIJ-QWHLJKKRSA-N
MW560.75 g/mol
LogP5.09
Rot. Bonds7

About [(4R)-4-[(2Z,5S,7R,8R,9S,10S,12S,13R,14S,17R)-2-benzylidene-7,12-dihydroxy-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl] hydrogen sulfate

[(4R)-4-[(2Z,5S,7R,8R,9S,10S,12S,13R,14S,17R)-2-benzylidene-7,12-dihydroxy-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl] hydrogen sulfate (PubChem CID 171121388) has the molecular formula C31H44O7S and a molecular weight of 560.75 g/mol. Its IUPAC name is [(4R)-4-[(2Z,5S,7R,8R,9S,10S,12S,13R,14S,17R)-2-benzylidene-7,12-dihydroxy-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl] hydrogen sulfate.

Molecular Properties

Compound Name[(4R)-4-[(2Z,5S,7R,8R,9S,10S,12S,13R,14S,17R)-2-benzylidene-7,12-dihydroxy-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl] hydrogen sulfate
PubChem CID171121388
Molecular FormulaC31H44O7S
Molecular Weight560.75 g/mol
Exact Mass560.28
IUPAC Name[(4R)-4-[(2Z,5S,7R,8R,9S,10S,12S,13R,14S,17R)-2-benzylidene-7,12-dihydroxy-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl] hydrogen sulfate
SMILESC[C@H](CCCOS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4CC(=O)/C(=C\c5ccccc5)C[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIInChI=1S/C31H44O7S/c1-19(8-7-13-38-39(35,36)37)23-11-12-24-29-25(17-28(34)31(23,24)3)30(2)18-21(14-20-9-5-4-6-10-20)26(32)15-22(30)16-27(29)33/h4-6,9-10,14,19,22-25,27-29,33-34H,7-8,11-13,15-18H2,1-3H3,(H,35,36,37)/b21-14-/t19-,22-,23-,24+,25+,27-,28+,29+,30+,31-/m1/s1
InChIKeyONEUIDDHJDKZIJ-QWHLJKKRSA-N
XLogP5.09
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.75
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [(4R)-4-[(2Z,5S,7R,8R,9S,10S,12S,13R,14S,17R)-2-benzylidene-7,12-dihydroxy-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl] 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

[(4R)-4-[(5S,7R,8R,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentyl] hydrogen sulfate
CID 132939290
[(4S)-4-[(3R,5R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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 139024162
sodium [(4R)-4-[(5S,7R,8R,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentyl] sulfate
CID 132939289
(5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-trityloxypentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
CID 140518415
(2E,10S,13R,17R)-2-benzylidene-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 134836667
[(2R,3R,6R)-3-hydroxy-2-methyl-6-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptyl] hydrogen sulfate
CID 10459728
4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentane-1-sulfonic acid
CID 75030792
(12S)-7,12-dihydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 137325528
(4S)-4-[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 71749676
[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]methyl hydrogen sulfate
CID 4633470
(5R)-5-[(3R,5S,7S,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoic acid
CID 57357262
(2S,6R)-2-methyl-6-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acid
CID 52931522

Frequently Asked Questions

What is the IUPAC name of [(4R)-4-[(2Z,5S,7R,8R,9S,10S,12S,13R,14S,17R)-2-benzylidene-7,12-dihydroxy-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl] hydrogen sulfate?
The IUPAC name of [(4R)-4-[(2Z,5S,7R,8R,9S,10S,12S,13R,14S,17R)-2-benzylidene-7,12-dihydroxy-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl] hydrogen sulfate (CID 171121388) is [(4R)-4-[(2Z,5S,7R,8R,9S,10S,12S,13R,14S,17R)-2-benzylidene-7,12-dihydroxy-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl] hydrogen sulfate.
What is the SMILES notation for [(4R)-4-[(2Z,5S,7R,8R,9S,10S,12S,13R,14S,17R)-2-benzylidene-7,12-dihydroxy-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl] hydrogen sulfate?
The canonical SMILES for [(4R)-4-[(2Z,5S,7R,8R,9S,10S,12S,13R,14S,17R)-2-benzylidene-7,12-dihydroxy-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl] hydrogen sulfate is C[C@H](CCCOS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4CC(=O)/C(=C\c5ccccc5)C[C@]4(C)[C@H]3C[C@H](O)[C@]12C.
What is the InChIKey of [(4R)-4-[(2Z,5S,7R,8R,9S,10S,12S,13R,14S,17R)-2-benzylidene-7,12-dihydroxy-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl] hydrogen sulfate?
The InChIKey is ONEUIDDHJDKZIJ-QWHLJKKRSA-N. The full InChI is InChI=1S/C31H44O7S/c1-19(8-7-13-38-39(35,36)37)23-11-12-24-29-25(17-28(34)31(23,24)3)30(2)18-21(14-20-9-5-4-6-10-20)26(32)15-22(30)16-27(29)33/h4-6,9-10,14,19,22-25,27-29,33-34H,7-8,11-13,15-18H2,1-3H3,(H,35,36,37)/b21-14-/t19-,22-,23-,24+,25+,27-,28+,29+,30+,31-/m1/s1.
What are the key properties of [(4R)-4-[(2Z,5S,7R,8R,9S,10S,12S,13R,14S,17R)-2-benzylidene-7,12-dihydroxy-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl] hydrogen sulfate?
[(4R)-4-[(2Z,5S,7R,8R,9S,10S,12S,13R,14S,17R)-2-benzylidene-7,12-dihydroxy-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl] hydrogen sulfate has a molecular weight of 560.75 g/mol, XLogP of 5.09, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-[(2Z,5S,7R,8R,9S,10S,12S,13R,14S,17R)-2-benzylidene-7,12-dihydroxy-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl] hydrogen sulfate is sourced from PubChem (CID 171121388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).