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

C35H57N3O2 — CID 163509141

IUPACmethyl 4-[(3S,5S,10S,13R,17R)-10,13-dimethyl-3-[4-(pyridin-2-ylmethylamino)butylamino]-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[C@H]4C[C@@H](NCCCCNCc5ccccn5)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C35H57N3O2/c1-25(10-15-33(39)40-4)30-13-14-31-29-12-11-26-23-27(16-18-34(26,2)32(29)17-19-35(30,31)3)37-22-8-7-20-36-24-28-9-5-6-21-38-28/h5-6,9,21,25-27,29-32,36-37H,7-8,10-20,22-24H2,1-4H3/t25?,26-,27-,29?,30+,31?,32?,34-,35+/m0/s1
InChIKeyDBEBXAPMRVSSEC-UBDZGGMWSA-N
MW551.86 g/mol
LogP7.16
Rot. Bonds12

About methyl 4-[(3S,5S,10S,13R,17R)-10,13-dimethyl-3-[4-(pyridin-2-ylmethylamino)butylamino]-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,10S,13R,17R)-10,13-dimethyl-3-[4-(pyridin-2-ylmethylamino)butylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 163509141) has the molecular formula C35H57N3O2 and a molecular weight of 551.86 g/mol. Its IUPAC name is methyl 4-[(3S,5S,10S,13R,17R)-10,13-dimethyl-3-[4-(pyridin-2-ylmethylamino)butylamino]-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,10S,13R,17R)-10,13-dimethyl-3-[4-(pyridin-2-ylmethylamino)butylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
PubChem CID163509141
Molecular FormulaC35H57N3O2
Molecular Weight551.86 g/mol
Exact Mass551.45
IUPAC Namemethyl 4-[(3S,5S,10S,13R,17R)-10,13-dimethyl-3-[4-(pyridin-2-ylmethylamino)butylamino]-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[C@H]4C[C@@H](NCCCCNCc5ccccn5)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C35H57N3O2/c1-25(10-15-33(39)40-4)30-13-14-31-29-12-11-26-23-27(16-18-34(26,2)32(29)17-19-35(30,31)3)37-22-8-7-20-36-24-28-9-5-6-21-38-28/h5-6,9,21,25-27,29-32,36-37H,7-8,10-20,22-24H2,1-4H3/t25?,26-,27-,29?,30+,31?,32?,34-,35+/m0/s1
InChIKeyDBEBXAPMRVSSEC-UBDZGGMWSA-N
XLogP7.16
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.86
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[(3S,5S,10S,13R,17R)-10,13-dimethyl-3-[4-(pyridin-2-ylmethylamino)butylamino]-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 (4R)-4-[(3S,5S,7R,10S,13R)-7-hydroxy-10,13-dimethyl-3-[4-(pyridin-2-ylmethylamino)butylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 138742994
methyl (3R)-3-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-[4-(pyridin-2-ylmethylamino)butylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate
CID 146312739
methyl (4R)-4-[(3S,5S,10S,13R,17R)-3-[3-[4-(3-aminopropylamino)butylamino]propylamino]-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 10231762
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
methyl (4R)-4-[(3R,5R,10S,13R,17R)-3-[4-(benzylamino)butylamino]-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 161422343
(3R,5S,7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-3-[4-(pyridin-2-ylmethylamino)butylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
CID 176618661
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
(4R)-4-[(3S,10S,13R,17R)-3-[3-[4-(aminomethylamino)butylamino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-propan-2-ylpentanamide
CID 134356144
(4R)-4-[(3S,10S,13R,17R)-3-[3-(4-aminobutylamino)propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-propan-2-ylpentanamide
CID 163675704
methyl (4R)-4-[(8R,9S,10S,13R,14S)-3-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 58463084
methyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S)-3-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 126640718
methyl (4R)-4-[(3S,5S,7S,10S,13R,17R)-3-[3-(8-aminooctylamino)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]pentanoate
CID 161205644

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3S,5S,10S,13R,17R)-10,13-dimethyl-3-[4-(pyridin-2-ylmethylamino)butylamino]-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,10S,13R,17R)-10,13-dimethyl-3-[4-(pyridin-2-ylmethylamino)butylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 163509141) is methyl 4-[(3S,5S,10S,13R,17R)-10,13-dimethyl-3-[4-(pyridin-2-ylmethylamino)butylamino]-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,10S,13R,17R)-10,13-dimethyl-3-[4-(pyridin-2-ylmethylamino)butylamino]-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,10S,13R,17R)-10,13-dimethyl-3-[4-(pyridin-2-ylmethylamino)butylamino]-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[C@H]4C[C@@H](NCCCCNCc5ccccn5)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of methyl 4-[(3S,5S,10S,13R,17R)-10,13-dimethyl-3-[4-(pyridin-2-ylmethylamino)butylamino]-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 DBEBXAPMRVSSEC-UBDZGGMWSA-N. The full InChI is InChI=1S/C35H57N3O2/c1-25(10-15-33(39)40-4)30-13-14-31-29-12-11-26-23-27(16-18-34(26,2)32(29)17-19-35(30,31)3)37-22-8-7-20-36-24-28-9-5-6-21-38-28/h5-6,9,21,25-27,29-32,36-37H,7-8,10-20,22-24H2,1-4H3/t25?,26-,27-,29?,30+,31?,32?,34-,35+/m0/s1.
What are the key properties of methyl 4-[(3S,5S,10S,13R,17R)-10,13-dimethyl-3-[4-(pyridin-2-ylmethylamino)butylamino]-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,10S,13R,17R)-10,13-dimethyl-3-[4-(pyridin-2-ylmethylamino)butylamino]-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 551.86 g/mol, XLogP of 7.16, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3S,5S,10S,13R,17R)-10,13-dimethyl-3-[4-(pyridin-2-ylmethylamino)butylamino]-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 163509141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).