dipotassium;(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(4-methylphenyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(4-methylphenyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;hydride;oxido formate

C55H72K2O6 — CID 167641997

IUPACdipotassium;(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(4-methylphenyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(4-methylphenyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;hydride;oxido formate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4ccc(C)cc4)=CC[C@@H]32)C1.Cc1ccc(C2=CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C28H36O2.C26H34O.CH2O3.2K.H/c1-18-5-7-20(8-6-18)24-11-12-25-23-10-9-21-17-22(30-19(2)29)13-15-27(21,3)26(23)14-16-28(24,25)4;1-17-4-6-18(7-5-17)22-10-11-23-21-9-8-19-16-20(27)12-14-25(19,2)24(21)13-15-26(22,23)3;2-1-4-3;;;/h5-9,11,22-23,25-26H,10,12-17H2,1-4H3;4-8,10,20-21,23-24,27H,9,11-16H2,1-3H3;1,3H;;;/q;;;2*+1;-1/p-1/t22-,23-,25-,26-,27-,28+;20-,21-,23-,24-,25-,26+;;;;/m00..../s1
InChIKeyHXFZHWRLGXEBFW-SXCYCWKDSA-M
MW907.37 g/mol
LogP5.75
Rot. Bonds4

About dipotassium;(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(4-methylphenyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(4-methylphenyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;hydride;oxido formate

dipotassium;(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(4-methylphenyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(4-methylphenyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;hydride;oxido formate (PubChem CID 167641997) has the molecular formula C55H72K2O6 and a molecular weight of 907.37 g/mol. Its IUPAC name is dipotassium;(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(4-methylphenyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(4-methylphenyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;hydride;oxido formate.

Molecular Properties

Compound Namedipotassium;(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(4-methylphenyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(4-methylphenyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;hydride;oxido formate
PubChem CID167641997
Molecular FormulaC55H72K2O6
Molecular Weight907.37 g/mol
Exact Mass906.46
IUPAC Namedipotassium;(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(4-methylphenyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(4-methylphenyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;hydride;oxido formate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4ccc(C)cc4)=CC[C@@H]32)C1.Cc1ccc(C2=CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C28H36O2.C26H34O.CH2O3.2K.H/c1-18-5-7-20(8-6-18)24-11-12-25-23-10-9-21-17-22(30-19(2)29)13-15-27(21,3)26(23)14-16-28(24,25)4;1-17-4-6-18(7-5-17)22-10-11-23-21-9-8-19-16-20(27)12-14-25(19,2)24(21)13-15-26(22,23)3;2-1-4-3;;;/h5-9,11,22-23,25-26H,10,12-17H2,1-4H3;4-8,10,20-21,23-24,27H,9,11-16H2,1-3H3;1,3H;;;/q;;;2*+1;-1/p-1/t22-,23-,25-,26-,27-,28+;20-,21-,23-,24-,25-,26+;;;;/m00..../s1
InChIKeyHXFZHWRLGXEBFW-SXCYCWKDSA-M
XLogP5.75
TPSA95.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500907.37
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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'}

Analyze dipotassium;(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(4-methylphenyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(4-methylphenyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;hydride;oxido formate 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

dipotassium;(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(4-propan-2-ylphenyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(4-propan-2-ylphenyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;hydride;oxido formate
CID 167697884
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;4-methylbenzenesulfonic acid
CID 86582960
[(3S,10R,13S)-17-(5-deuterio-3-pyridinyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 140959492
[(3S,8R,9S,10R,13S)-17-iodo-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 91668376
[(3R,8S,9S,10R,13S,14R)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124898947
[(3S,8S,9R,10R,13R,14R,17S)-10,13-dimethyl-17-(4-methylphenyl)sulfonyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124897156
[(8R,9S,10R,13S,14S)-17-acetamido-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 134694362
(E)-but-2-enedioic acid;[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 87055578
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;ethanesulfonic acid
CID 75201460
[(3S,10R,13S)-10,13-dimethyl-17-(trifluoromethyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 22869935
[(3R,8R,9S,10R,13S,14S)-17-cyano-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11875258
[(3R,8R,9R,10R,13S,14R,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124915245

Frequently Asked Questions

What is the IUPAC name of dipotassium;(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(4-methylphenyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(4-methylphenyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;hydride;oxido formate?
The IUPAC name of dipotassium;(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(4-methylphenyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(4-methylphenyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;hydride;oxido formate (CID 167641997) is dipotassium;(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(4-methylphenyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(4-methylphenyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;hydride;oxido formate.
What is the SMILES notation for dipotassium;(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(4-methylphenyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(4-methylphenyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;hydride;oxido formate?
The canonical SMILES for dipotassium;(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(4-methylphenyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(4-methylphenyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;hydride;oxido formate is CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4ccc(C)cc4)=CC[C@@H]32)C1.Cc1ccc(C2=CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1.O=CO[O-].[H-].[K+].[K+].
What is the InChIKey of dipotassium;(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(4-methylphenyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(4-methylphenyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;hydride;oxido formate?
The InChIKey is HXFZHWRLGXEBFW-SXCYCWKDSA-M. The full InChI is InChI=1S/C28H36O2.C26H34O.CH2O3.2K.H/c1-18-5-7-20(8-6-18)24-11-12-25-23-10-9-21-17-22(30-19(2)29)13-15-27(21,3)26(23)14-16-28(24,25)4;1-17-4-6-18(7-5-17)22-10-11-23-21-9-8-19-16-20(27)12-14-25(19,2)24(21)13-15-26(22,23)3;2-1-4-3;;;/h5-9,11,22-23,25-26H,10,12-17H2,1-4H3;4-8,10,20-21,23-24,27H,9,11-16H2,1-3H3;1,3H;;;/q;;;2*+1;-1/p-1/t22-,23-,25-,26-,27-,28+;20-,21-,23-,24-,25-,26+;;;;/m00..../s1.
What are the key properties of dipotassium;(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(4-methylphenyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(4-methylphenyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;hydride;oxido formate?
dipotassium;(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(4-methylphenyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(4-methylphenyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;hydride;oxido formate has a molecular weight of 907.37 g/mol, XLogP of 5.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(4-methylphenyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(4-methylphenyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;hydride;oxido formate is sourced from PubChem (CID 167641997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).