[(2S,3S,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyl-2-ethoxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-(diethylamino)acetate;2-hydroxypropane-1,2,3-tricarboxylic acid

C35H57NO12 — CID 70584058

IUPAC[(2S,3S,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyl-2-ethoxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-(diethylamino)acetate;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCO[C@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2[C@@H](OC(=O)CN(CC)CC)C[C@]2(C)[C@@H](C(C)=O)CC[C@@H]32)C[C@@H]1O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C29H49NO5.C6H8O7/c1-7-30(8-2)17-26(33)35-25-16-29(6)21(18(4)31)12-13-22(29)20-11-10-19-14-23(32)24(34-9-3)15-28(19,5)27(20)25;7-3(8)1-6(13,5(11)12)2-4(9)10/h19-25,27,32H,7-17H2,1-6H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t19-,20-,21+,22-,23-,24-,25-,27+,28-,29+;/m0./s1
InChIKeyXJSFNVQTLMMYSI-OYOQNMSNSA-N
MW683.84 g/mol
LogP3.23
Rot. Bonds13

About [(2S,3S,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyl-2-ethoxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-(diethylamino)acetate;2-hydroxypropane-1,2,3-tricarboxylic acid

[(2S,3S,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyl-2-ethoxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-(diethylamino)acetate;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 70584058) has the molecular formula C35H57NO12 and a molecular weight of 683.84 g/mol. Its IUPAC name is [(2S,3S,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyl-2-ethoxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-(diethylamino)acetate;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name[(2S,3S,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyl-2-ethoxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-(diethylamino)acetate;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID70584058
Molecular FormulaC35H57NO12
Molecular Weight683.84 g/mol
Exact Mass683.39
IUPAC Name[(2S,3S,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyl-2-ethoxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-(diethylamino)acetate;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCO[C@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2[C@@H](OC(=O)CN(CC)CC)C[C@]2(C)[C@@H](C(C)=O)CC[C@@H]32)C[C@@H]1O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C29H49NO5.C6H8O7/c1-7-30(8-2)17-26(33)35-25-16-29(6)21(18(4)31)12-13-22(29)20-11-10-19-14-23(32)24(34-9-3)15-28(19,5)27(20)25;7-3(8)1-6(13,5(11)12)2-4(9)10/h19-25,27,32H,7-17H2,1-6H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t19-,20-,21+,22-,23-,24-,25-,27+,28-,29+;/m0./s1
InChIKeyXJSFNVQTLMMYSI-OYOQNMSNSA-N
XLogP3.23
TPSA208.20 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500683.84
LogP ≤ 53.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze [(2S,3S,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyl-2-ethoxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-(diethylamino)acetate;2-hydroxypropane-1,2,3-tricarboxylic acid with MolForge

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Related Compounds

[(8S,9S,10S,13S,14S,17S)-17-acetyl-2-ethoxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-(diethylamino)acetate
CID 70585599
[(3R,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-(dipropylamino)acetate;pentanedioic acid
CID 70586739
[(3R,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-(2-methylpiperidin-1-yl)acetate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 70583691
[(3R,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyl-3-formyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-(dipropylamino)acetate
CID 86736868
1-[(8S,9S,10S,13S,14S,17S)-11-(cyclohexylamino)-2-ethoxy-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]ethanone
CID 70544872
[(1S,2S,11S,12S,15S,16S)-15-acetyl-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-18-yl] 2-[butyl(methyl)amino]acetate
CID 88778270
[(1S,2S,4R,6S,8S,11S,12S,15S,16S,18S)-15-acetyl-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-18-yl] 2-[butyl(methyl)amino]acetate
CID 86736866
[(3R,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-iodoacetate
CID 86736867
(17-acetyl-11-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
CID 541255
cyclohexyl (2S,3S,5S,8S,9S,10S,11R,13S,14S,17S)-11-amino-2-ethoxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 12804628
(2S,3S,5S,8S,9S,10S,11S,13R,14S,17R)-2-ethoxy-10,13,17-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
CID 121369446
methyl (8S,9R,10S,13S,14S)-11-(3,3-dimethylbutylamino)-2-ethoxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 70544702

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyl-2-ethoxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-(diethylamino)acetate;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of [(2S,3S,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyl-2-ethoxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-(diethylamino)acetate;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 70584058) is [(2S,3S,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyl-2-ethoxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-(diethylamino)acetate;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for [(2S,3S,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyl-2-ethoxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-(diethylamino)acetate;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for [(2S,3S,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyl-2-ethoxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-(diethylamino)acetate;2-hydroxypropane-1,2,3-tricarboxylic acid is CCO[C@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2[C@@H](OC(=O)CN(CC)CC)C[C@]2(C)[C@@H](C(C)=O)CC[C@@H]32)C[C@@H]1O.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of [(2S,3S,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyl-2-ethoxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-(diethylamino)acetate;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is XJSFNVQTLMMYSI-OYOQNMSNSA-N. The full InChI is InChI=1S/C29H49NO5.C6H8O7/c1-7-30(8-2)17-26(33)35-25-16-29(6)21(18(4)31)12-13-22(29)20-11-10-19-14-23(32)24(34-9-3)15-28(19,5)27(20)25;7-3(8)1-6(13,5(11)12)2-4(9)10/h19-25,27,32H,7-17H2,1-6H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t19-,20-,21+,22-,23-,24-,25-,27+,28-,29+;/m0./s1.
What are the key properties of [(2S,3S,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyl-2-ethoxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-(diethylamino)acetate;2-hydroxypropane-1,2,3-tricarboxylic acid?
[(2S,3S,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyl-2-ethoxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-(diethylamino)acetate;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 683.84 g/mol, XLogP of 3.23, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyl-2-ethoxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-(diethylamino)acetate;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 70584058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).