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

C32H56N2O3 — CID 71816090

IUPACmethyl 4-[(3S,5S,10R,13R,17R)-6-hydroxy-10,13-dimethyl-3-(2-piperidin-1-ylethylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCOC(=O)CCC(C)[C@H]1CCC2C3CC(O)[C@H]4C[C@@H](NCCN5CCCCC5)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C32H56N2O3/c1-22(8-11-30(36)37-4)25-9-10-26-24-21-29(35)28-20-23(33-16-19-34-17-6-5-7-18-34)12-14-32(28,3)27(24)13-15-31(25,26)2/h22-29,33,35H,5-21H2,1-4H3/t22?,23-,24?,25+,26?,27?,28+,29?,31+,32+/m0/s1
InChIKeyCJEPMAGQPNIVKB-CKOMFIHQSA-N
MW516.81 g/mol
LogP5.65
Rot. Bonds8

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

methyl 4-[(3S,5S,10R,13R,17R)-6-hydroxy-10,13-dimethyl-3-(2-piperidin-1-ylethylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 71816090) has the molecular formula C32H56N2O3 and a molecular weight of 516.81 g/mol. Its IUPAC name is methyl 4-[(3S,5S,10R,13R,17R)-6-hydroxy-10,13-dimethyl-3-(2-piperidin-1-ylethylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

Compound Namemethyl 4-[(3S,5S,10R,13R,17R)-6-hydroxy-10,13-dimethyl-3-(2-piperidin-1-ylethylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
PubChem CID71816090
Molecular FormulaC32H56N2O3
Molecular Weight516.81 g/mol
Exact Mass516.43
IUPAC Namemethyl 4-[(3S,5S,10R,13R,17R)-6-hydroxy-10,13-dimethyl-3-(2-piperidin-1-ylethylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCOC(=O)CCC(C)[C@H]1CCC2C3CC(O)[C@H]4C[C@@H](NCCN5CCCCC5)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C32H56N2O3/c1-22(8-11-30(36)37-4)25-9-10-26-24-21-29(35)28-20-23(33-16-19-34-17-6-5-7-18-34)12-14-32(28,3)27(24)13-15-31(25,26)2/h22-29,33,35H,5-21H2,1-4H3/t22?,23-,24?,25+,26?,27?,28+,29?,31+,32+/m0/s1
InChIKeyCJEPMAGQPNIVKB-CKOMFIHQSA-N
XLogP5.65
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.81
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

methyl (4S)-4-[(3S,6R,10R,13R)-3-[3-[4-(3-aminopropoxy)butoxy]propylamino]-6-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]pentanoate
CID 25216719
methyl 4-[3-[2-[2-(dimethylamino)ethyl]hydrazinyl]-6-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]pentanoate
CID 123522655
methyl (4S)-4-[(3S,5S,6S,8R,9R,10R,13R,14S,17R)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 11897851
methyl (4R)-4-[(3R,6S,10R,13R)-6-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 158313933
(4R)-4-[(3R,5R,6S,8S,9S,10R,13R,14S,17R)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;methyl (4R)-4-[(3R,5R,6S,8S,9S,10R,13R,14S,17R)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 167556503
methyl (4R)-4-[(6S,10R,13R)-6-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 134843594
methyl (4R)-4-[(3S,5R,7R,10S,13R,17R)-7-hydroxy-10,13-dimethyl-3-[2-(propan-2-ylamino)ethylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 118000017
methyl (4S)-4-[(3S,5R,10S,13R)-3-(2-aminoethylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 58665707
(4R)-4-[(3R,5R,6S,8S,9S,10R,13R,14S,17R)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;methanol;methyl (4R)-4-[(3R,5R,6S,8S,9S,10R,13R,14S,17R)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;sulfuric acid
CID 158369223
methyl (4R)-4-[(3R)-3-[2-(dimethylamino)ethylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 146210112
methyl (4R)-4-[(3S,5S,7R,10S,13R)-3-(2-aminoethylamino)-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]pentanoate
CID 58665710
methyl 4-[(3R,5S,6S)-3,6,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 58666296

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3S,5S,10R,13R,17R)-6-hydroxy-10,13-dimethyl-3-(2-piperidin-1-ylethylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The IUPAC name of methyl 4-[(3S,5S,10R,13R,17R)-6-hydroxy-10,13-dimethyl-3-(2-piperidin-1-ylethylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 71816090) is methyl 4-[(3S,5S,10R,13R,17R)-6-hydroxy-10,13-dimethyl-3-(2-piperidin-1-ylethylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.
What is the SMILES notation for methyl 4-[(3S,5S,10R,13R,17R)-6-hydroxy-10,13-dimethyl-3-(2-piperidin-1-ylethylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The canonical SMILES for methyl 4-[(3S,5S,10R,13R,17R)-6-hydroxy-10,13-dimethyl-3-(2-piperidin-1-ylethylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is COC(=O)CCC(C)[C@H]1CCC2C3CC(O)[C@H]4C[C@@H](NCCN5CCCCC5)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of methyl 4-[(3S,5S,10R,13R,17R)-6-hydroxy-10,13-dimethyl-3-(2-piperidin-1-ylethylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The InChIKey is CJEPMAGQPNIVKB-CKOMFIHQSA-N. The full InChI is InChI=1S/C32H56N2O3/c1-22(8-11-30(36)37-4)25-9-10-26-24-21-29(35)28-20-23(33-16-19-34-17-6-5-7-18-34)12-14-32(28,3)27(24)13-15-31(25,26)2/h22-29,33,35H,5-21H2,1-4H3/t22?,23-,24?,25+,26?,27?,28+,29?,31+,32+/m0/s1.
What are the key properties of methyl 4-[(3S,5S,10R,13R,17R)-6-hydroxy-10,13-dimethyl-3-(2-piperidin-1-ylethylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
methyl 4-[(3S,5S,10R,13R,17R)-6-hydroxy-10,13-dimethyl-3-(2-piperidin-1-ylethylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 516.81 g/mol, XLogP of 5.65, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3S,5S,10R,13R,17R)-6-hydroxy-10,13-dimethyl-3-(2-piperidin-1-ylethylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 71816090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).