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

C29H52N2O2 — CID 146210112

IUPACmethyl (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
SMILESCOC(=O)CC[C@@H](C)C1CCC2C3CCC4C[C@H](NCCN(C)C)CCC4(C)C3CCC21C
InChIInChI=1S/C29H52N2O2/c1-20(7-12-27(32)33-6)24-10-11-25-23-9-8-21-19-22(30-17-18-31(4)5)13-15-28(21,2)26(23)14-16-29(24,25)3/h20-26,30H,7-19H2,1-6H3/t20-,21?,22-,23?,24?,25?,26?,28?,29?/m1/s1
InChIKeyVVWBZGHHCUGZEB-NCQQLJNZSA-N
MW460.75 g/mol
LogP5.75
Rot. Bonds8

About 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

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 (PubChem CID 146210112) has the molecular formula C29H52N2O2 and a molecular weight of 460.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID146210112
Molecular FormulaC29H52N2O2
Molecular Weight460.75 g/mol
Exact Mass460.40
IUPAC Namemethyl (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
SMILESCOC(=O)CC[C@@H](C)C1CCC2C3CCC4C[C@H](NCCN(C)C)CCC4(C)C3CCC21C
InChIInChI=1S/C29H52N2O2/c1-20(7-12-27(32)33-6)24-10-11-25-23-9-8-21-19-22(30-17-18-31(4)5)13-15-28(21,2)26(23)14-16-29(24,25)3/h20-26,30H,7-19H2,1-6H3/t20-,21?,22-,23?,24?,25?,26?,28?,29?/m1/s1
InChIKeyVVWBZGHHCUGZEB-NCQQLJNZSA-N
XLogP5.75
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.75
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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-[(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 (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-[(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,10S,13R)-3-methoxy-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 170743189
methyl (4S)-4-[(3R,5R,8R,9R,10S,13S,14R,17S)-3-acetyloxy-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 125030331
ethane;methyl (4R)-4-(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 145213930
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 4-[(3S,5R)-10,13-dimethyl-3-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 6430348
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
methyl (4R)-4-[(3S,10S,12S,13R)-3-[2-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethylamino]ethylamino]-12-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 139423926
methyl (4R)-4-[(3S,8R,9S,10S,13R,14S,17R)-3-(2-hydroxypropoxy)-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 141021738

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)CC[C@@H](C)C1CCC2C3CCC4C[C@H](NCCN(C)C)CCC4(C)C3CCC21C.
What is the InChIKey of 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?
The InChIKey is VVWBZGHHCUGZEB-NCQQLJNZSA-N. The full InChI is InChI=1S/C29H52N2O2/c1-20(7-12-27(32)33-6)24-10-11-25-23-9-8-21-19-22(30-17-18-31(4)5)13-15-28(21,2)26(23)14-16-29(24,25)3/h20-26,30H,7-19H2,1-6H3/t20-,21?,22-,23?,24?,25?,26?,28?,29?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 460.75 g/mol, XLogP of 5.75, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146210112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).