(8R,9R,10S,13R,14R)-14-amino-3-[2-hydroxyethyl(methyl)carbamoyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid

C24H40N2O5 — CID 70064149

IUPAC(8R,9R,10S,13R,14R)-14-amino-3-[2-hydroxyethyl(methyl)carbamoyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
SMILESCN(CCO)C(=O)OC1CC[C@@]2(C)C(CC[C@@H]3[C@H]2CC[C@]2(C)C(C(=O)O)CC[C@@]32N)C1
InChIInChI=1S/C24H40N2O5/c1-22-9-6-16(31-21(30)26(3)12-13-27)14-15(22)4-5-18-17(22)7-10-23(2)19(20(28)29)8-11-24(18,23)25/h15-19,27H,4-14,25H2,1-3H3,(H,28,29)/t15?,16?,17-,18-,19?,22+,23-,24-/m1/s1
InChIKeyVBEDBRCIIOICHL-JECILZRESA-N
MW436.59 g/mol
LogP3.24
Rot. Bonds4

About (8R,9R,10S,13R,14R)-14-amino-3-[2-hydroxyethyl(methyl)carbamoyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid

(8R,9R,10S,13R,14R)-14-amino-3-[2-hydroxyethyl(methyl)carbamoyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid (PubChem CID 70064149) has the molecular formula C24H40N2O5 and a molecular weight of 436.59 g/mol. Its IUPAC name is (8R,9R,10S,13R,14R)-14-amino-3-[2-hydroxyethyl(methyl)carbamoyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid.

Molecular Properties

Compound Name(8R,9R,10S,13R,14R)-14-amino-3-[2-hydroxyethyl(methyl)carbamoyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
PubChem CID70064149
Molecular FormulaC24H40N2O5
Molecular Weight436.59 g/mol
Exact Mass436.29
IUPAC Name(8R,9R,10S,13R,14R)-14-amino-3-[2-hydroxyethyl(methyl)carbamoyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
SMILESCN(CCO)C(=O)OC1CC[C@@]2(C)C(CC[C@@H]3[C@H]2CC[C@]2(C)C(C(=O)O)CC[C@@]32N)C1
InChIInChI=1S/C24H40N2O5/c1-22-9-6-16(31-21(30)26(3)12-13-27)14-15(22)4-5-18-17(22)7-10-23(2)19(20(28)29)8-11-24(18,23)25/h15-19,27H,4-14,25H2,1-3H3,(H,28,29)/t15?,16?,17-,18-,19?,22+,23-,24-/m1/s1
InChIKeyVBEDBRCIIOICHL-JECILZRESA-N
XLogP3.24
TPSA113.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.59
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (8R,9R,10S,13R,14R)-14-amino-3-[2-hydroxyethyl(methyl)carbamoyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid with MolForge

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Related Compounds

[(3S,5R,8R,9S,10S,13S,14S,17S)-14-amino-3-[2-hydroxyethyl(methyl)carbamoyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] methyl carbonate;hydrochloride
CID 67615273
(3S,5R,8R,9S,10S,13R,14S,17S)-14-amino-3-(1-hydroxybutan-2-ylcarbamoyloxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 21310115
(3S,5R,8R,9S,10S,13R,14S,17S)-14-amino-10,13-dimethyl-3-(4-methylpiperazine-1-carbonyl)oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 67615073
(3S,5R,8R,9S,10S,13R,14S,17S)-14-amino-3-[2-(diethylamino)ethylcarbamoyloxy]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 67614637
(3S,5R,8R,9S,10S,13R,14R,17S)-14-amino-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 174372896
(3S,5R,8R,9S,10S,13R,14S,17S)-14-amino-3-[(2R,3R,5S,6S)-3,5-diacetyloxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 70062730
(8R,9R,10S,13R,14R)-14-amino-10,13-dimethyl-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 67872103
(3S,5R,8R,9S,10S,13R,14S,17S)-3-acetyloxy-14-(aminomethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 70520651
3-acetyloxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 5043208
methyl (3S,5R,8R,9S,10S,13R,14S,17S)-14-amino-3-[(1-hydroxy-3-phenylpropan-2-yl)carbamoyloxy]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate;hydrochloride
CID 86754198
[(3S,5R,8R,9S,10S,13R,14S,17S)-14-amino-10,13-dimethyl-17-(methylcarbamoyl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-hydroxypiperidine-1-carboxylate
CID 67614476
[(3S,5R,10S,13R,14S,17S)-14-amino-10,13-dimethyl-17-(methylcarbamoyl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-acetyloxypiperidine-1-carboxylate;dihydrochloride
CID 70063330

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10S,13R,14R)-14-amino-3-[2-hydroxyethyl(methyl)carbamoyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid?
The IUPAC name of (8R,9R,10S,13R,14R)-14-amino-3-[2-hydroxyethyl(methyl)carbamoyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid (CID 70064149) is (8R,9R,10S,13R,14R)-14-amino-3-[2-hydroxyethyl(methyl)carbamoyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid.
What is the SMILES notation for (8R,9R,10S,13R,14R)-14-amino-3-[2-hydroxyethyl(methyl)carbamoyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid?
The canonical SMILES for (8R,9R,10S,13R,14R)-14-amino-3-[2-hydroxyethyl(methyl)carbamoyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid is CN(CCO)C(=O)OC1CC[C@@]2(C)C(CC[C@@H]3[C@H]2CC[C@]2(C)C(C(=O)O)CC[C@@]32N)C1.
What is the InChIKey of (8R,9R,10S,13R,14R)-14-amino-3-[2-hydroxyethyl(methyl)carbamoyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid?
The InChIKey is VBEDBRCIIOICHL-JECILZRESA-N. The full InChI is InChI=1S/C24H40N2O5/c1-22-9-6-16(31-21(30)26(3)12-13-27)14-15(22)4-5-18-17(22)7-10-23(2)19(20(28)29)8-11-24(18,23)25/h15-19,27H,4-14,25H2,1-3H3,(H,28,29)/t15?,16?,17-,18-,19?,22+,23-,24-/m1/s1.
What are the key properties of (8R,9R,10S,13R,14R)-14-amino-3-[2-hydroxyethyl(methyl)carbamoyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid?
(8R,9R,10S,13R,14R)-14-amino-3-[2-hydroxyethyl(methyl)carbamoyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid has a molecular weight of 436.59 g/mol, XLogP of 3.24, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10S,13R,14R)-14-amino-3-[2-hydroxyethyl(methyl)carbamoyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid is sourced from PubChem (CID 70064149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).