methyl (4R)-4-[(3R,5R,7S,8R,9S,10S,13R,14S,17R)-3-[4-(dimethylamino)butanoyloxy]-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

C31H53NO5 — CID 170407823

IUPACmethyl (4R)-4-[(3R,5R,7S,8R,9S,10S,13R,14S,17R)-3-[4-(dimethylamino)butanoyloxy]-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
SMILESCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](OC(=O)CCCN(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C31H53NO5/c1-20(9-12-27(34)36-6)23-10-11-24-29-25(14-16-31(23,24)3)30(2)15-13-22(18-21(30)19-26(29)33)37-28(35)8-7-17-32(4)5/h20-26,29,33H,7-19H2,1-6H3/t20-,21+,22-,23-,24+,25+,26+,29+,30+,31-/m1/s1
InChIKeyMIPLBYSOVLVWNI-SSNKHAJTSA-N
MW519.77 g/mol
LogP5.46
Rot. Bonds9

About methyl (4R)-4-[(3R,5R,7S,8R,9S,10S,13R,14S,17R)-3-[4-(dimethylamino)butanoyloxy]-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

methyl (4R)-4-[(3R,5R,7S,8R,9S,10S,13R,14S,17R)-3-[4-(dimethylamino)butanoyloxy]-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 (PubChem CID 170407823) has the molecular formula C31H53NO5 and a molecular weight of 519.77 g/mol. Its IUPAC name is methyl (4R)-4-[(3R,5R,7S,8R,9S,10S,13R,14S,17R)-3-[4-(dimethylamino)butanoyloxy]-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.

Molecular Properties

Compound Namemethyl (4R)-4-[(3R,5R,7S,8R,9S,10S,13R,14S,17R)-3-[4-(dimethylamino)butanoyloxy]-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
PubChem CID170407823
Molecular FormulaC31H53NO5
Molecular Weight519.77 g/mol
Exact Mass519.39
IUPAC Namemethyl (4R)-4-[(3R,5R,7S,8R,9S,10S,13R,14S,17R)-3-[4-(dimethylamino)butanoyloxy]-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
SMILESCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](OC(=O)CCCN(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C31H53NO5/c1-20(9-12-27(34)36-6)23-10-11-24-29-25(14-16-31(23,24)3)30(2)15-13-22(18-21(30)19-26(29)33)37-28(35)8-7-17-32(4)5/h20-26,29,33H,7-19H2,1-6H3/t20-,21+,22-,23-,24+,25+,26+,29+,30+,31-/m1/s1
InChIKeyMIPLBYSOVLVWNI-SSNKHAJTSA-N
XLogP5.46
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.77
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (4R)-4-[(3R,5R,7S,8R,9S,10S,13R,14S,17R)-3-[4-(dimethylamino)butanoyloxy]-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 with MolForge

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Related Compounds

methyl (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-bis[4-(dimethylamino)butanoyloxy]-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 170407825
methyl 4-(3-ethoxycarbonyloxy-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 14410147
[(3S,10S,13R)-7-hydroxy-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-dimethylbutanoate
CID 158989869
methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,17R)-3,7-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 134298206
methyl (4R)-4-[(3R,5R,7S,8R,9S,10S,13R,14S,17R)-3,7-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 13229461
methyl 4-[(10S,13R)-3,7-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 146158549
(4R)-4-[(3R,7R,8R,9S,10S,13R,14S,17R)-3-[4-[bis(2-chloroethyl)amino]butanoyloxy]-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]pentanoic acid
CID 14275883
[(3R,5R,7S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-[3-(didecylamino)propylamino]-5-oxopentan-2-yl]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(didecylamino)butanoate
CID 170407703
(4R)-4-[(3R,7R,8R,9S,10S,13R,14S,17R)-3-(2-aminoacetyl)oxy-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]pentanoic acid
CID 67358234
methyl (4R)-4-[(3R,7R,8R,9S,10S,13R,14S,17R)-3,7-diacetyloxy-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 21140625
methyl (4R)-4-[(3R,5S,7R,8R,9R,10S,13R,14R,17R)-3,7-diacetyloxy-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 162901995
methyl (4S)-4-[(3R,5S,7R,8R,9R,10S,13R,14R,17R)-3,7-diacetyloxy-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 7173505

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[(3R,5R,7S,8R,9S,10S,13R,14S,17R)-3-[4-(dimethylamino)butanoyloxy]-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?
The IUPAC name of methyl (4R)-4-[(3R,5R,7S,8R,9S,10S,13R,14S,17R)-3-[4-(dimethylamino)butanoyloxy]-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 170407823) is methyl (4R)-4-[(3R,5R,7S,8R,9S,10S,13R,14S,17R)-3-[4-(dimethylamino)butanoyloxy]-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.
What is the SMILES notation for methyl (4R)-4-[(3R,5R,7S,8R,9S,10S,13R,14S,17R)-3-[4-(dimethylamino)butanoyloxy]-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?
The canonical SMILES for methyl (4R)-4-[(3R,5R,7S,8R,9S,10S,13R,14S,17R)-3-[4-(dimethylamino)butanoyloxy]-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 is COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](OC(=O)CCCN(C)C)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of methyl (4R)-4-[(3R,5R,7S,8R,9S,10S,13R,14S,17R)-3-[4-(dimethylamino)butanoyloxy]-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?
The InChIKey is MIPLBYSOVLVWNI-SSNKHAJTSA-N. The full InChI is InChI=1S/C31H53NO5/c1-20(9-12-27(34)36-6)23-10-11-24-29-25(14-16-31(23,24)3)30(2)15-13-22(18-21(30)19-26(29)33)37-28(35)8-7-17-32(4)5/h20-26,29,33H,7-19H2,1-6H3/t20-,21+,22-,23-,24+,25+,26+,29+,30+,31-/m1/s1.
What are the key properties of methyl (4R)-4-[(3R,5R,7S,8R,9S,10S,13R,14S,17R)-3-[4-(dimethylamino)butanoyloxy]-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?
methyl (4R)-4-[(3R,5R,7S,8R,9S,10S,13R,14S,17R)-3-[4-(dimethylamino)butanoyloxy]-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 has a molecular weight of 519.77 g/mol, XLogP of 5.46, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-[(3R,5R,7S,8R,9S,10S,13R,14S,17R)-3-[4-(dimethylamino)butanoyloxy]-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 is sourced from PubChem (CID 170407823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).