[(3S,5S,8R,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-2,16-bis(1-methylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate

C38H60N2O3+2 — CID 3039406

IUPAC[(3S,5S,8R,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-2,16-bis(1-methylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
SMILESC[C@]12CC([N+]3(C)CCCCC3)[C@@H](OC(=O)c3ccccc3)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)C([N+]3(C)CCCCC3)C[C@@H]12
InChIInChI=1S/C38H60N2O3/c1-37-19-18-30-29(31(37)25-32(35(37)41)39(3)20-10-6-11-21-39)17-16-28-24-34(43-36(42)27-14-8-5-9-15-27)33(26-38(28,30)2)40(4)22-12-7-13-23-40/h5,8-9,14-15,28-35,41H,6-7,10-13,16-26H2,1-4H3/q+2/t28-,29+,30-,31-,32?,33?,34-,35-,37-,38-/m0/s1
InChIKeyIJLPRCJIPDYREY-RBLKSQSVSA-N
MW592.91 g/mol
LogP6.83
Rot. Bonds4

About [(3S,5S,8R,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-2,16-bis(1-methylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate

[(3S,5S,8R,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-2,16-bis(1-methylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate (PubChem CID 3039406) has the molecular formula C38H60N2O3+2 and a molecular weight of 592.91 g/mol. Its IUPAC name is [(3S,5S,8R,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-2,16-bis(1-methylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate.

Molecular Properties

Compound Name[(3S,5S,8R,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-2,16-bis(1-methylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
PubChem CID3039406
Molecular FormulaC38H60N2O3+2
Molecular Weight592.91 g/mol
Exact Mass592.46
IUPAC Name[(3S,5S,8R,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-2,16-bis(1-methylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
SMILESC[C@]12CC([N+]3(C)CCCCC3)[C@@H](OC(=O)c3ccccc3)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)C([N+]3(C)CCCCC3)C[C@@H]12
InChIInChI=1S/C38H60N2O3/c1-37-19-18-30-29(31(37)25-32(35(37)41)39(3)20-10-6-11-21-39)17-16-28-24-34(43-36(42)27-14-8-5-9-15-27)33(26-38(28,30)2)40(4)22-12-7-13-23-40/h5,8-9,14-15,28-35,41H,6-7,10-13,16-26H2,1-4H3/q+2/t28-,29+,30-,31-,32?,33?,34-,35-,37-,38-/m0/s1
InChIKeyIJLPRCJIPDYREY-RBLKSQSVSA-N
XLogP6.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.91
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [(3S,5S,8R,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-2,16-bis(1-methylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate with MolForge

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Related Compounds

3-(Benzoyloxy)-17-hydroxy-2,16-bis(1-methylpiperidin-1-ium-1-yl)androstane dibromide
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CID 162888269
[(1S,3R,6S,7R,8R,11S,12S,14R,15S,16R)-6-(dimethylamino)-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] benzoate
CID 162888270
[(1S,2S,3aS,3bR,5aR,9aR,9bS,11aS)-2,6,9a,11a-tetramethyl-1,2,3,3a,3b,4,5,5a,7,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-1-yl] benzoate
CID 22879794
[(8R,9S,10S,13R,14S,17R)-3-[3-(4-aminobutylamino)propylamino]-2-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] benzoate
CID 57266036
[(2S)-2-[(3S,7R,10S,13R,17R)-3-[3-[4-(3-aminopropylamino)butylamino]propylamino]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] benzoate
CID 59625028
[(3S,7S,10S,13R,17R)-3-[3-(4-aminobutylamino)propylamino]-17-[(2S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] benzoate
CID 60044531
[(3S,7S,10S,13R,17R)-3-[3-[4-aminobutyl(iodoiodanuidyl)amino]propyl-iodoiodanuidylamino]-17-[(2S,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] benzoate
CID 60054075
[(3S,7R,8R,9S,10S,13R,14S,17R)-3-[3-(4-aminobutylamino)propylamino]-17-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] benzoate
CID 67626230
[(8R,9S,10S,13R,14S,17R)-3-[3-(4-aminobutylamino)propylamino]-17-[(2R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] benzoate
CID 67626231
4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[bis(2-morpholin-4-ylethyl)amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 68357939
[(3R,7R,8R,9S,10S,13R,14S,17R)-3-[3-(4-aminobutylamino)propylamino]-17-[(2R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] benzoate
CID 69607426

Frequently Asked Questions

What is the IUPAC name of [(3S,5S,8R,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-2,16-bis(1-methylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate?
The IUPAC name of [(3S,5S,8R,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-2,16-bis(1-methylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate (CID 3039406) is [(3S,5S,8R,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-2,16-bis(1-methylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate.
What is the SMILES notation for [(3S,5S,8R,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-2,16-bis(1-methylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate?
The canonical SMILES for [(3S,5S,8R,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-2,16-bis(1-methylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate is C[C@]12CC([N+]3(C)CCCCC3)[C@@H](OC(=O)c3ccccc3)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)C([N+]3(C)CCCCC3)C[C@@H]12.
What is the InChIKey of [(3S,5S,8R,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-2,16-bis(1-methylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate?
The InChIKey is IJLPRCJIPDYREY-RBLKSQSVSA-N. The full InChI is InChI=1S/C38H60N2O3/c1-37-19-18-30-29(31(37)25-32(35(37)41)39(3)20-10-6-11-21-39)17-16-28-24-34(43-36(42)27-14-8-5-9-15-27)33(26-38(28,30)2)40(4)22-12-7-13-23-40/h5,8-9,14-15,28-35,41H,6-7,10-13,16-26H2,1-4H3/q+2/t28-,29+,30-,31-,32?,33?,34-,35-,37-,38-/m0/s1.
What are the key properties of [(3S,5S,8R,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-2,16-bis(1-methylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate?
[(3S,5S,8R,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-2,16-bis(1-methylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate has a molecular weight of 592.91 g/mol, XLogP of 6.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S,8R,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-2,16-bis(1-methylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate is sourced from PubChem (CID 3039406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).