(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

C27H47N3O4 — CID 67614637

IUPAC(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
SMILESCCN(CC)CCNC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)O)CC[C@]32N)C1
InChIInChI=1S/C27H47N3O4/c1-5-30(6-2)16-15-29-24(33)34-19-9-12-25(3)18(17-19)7-8-21-20(25)10-13-26(4)22(23(31)32)11-14-27(21,26)28/h18-22H,5-17,28H2,1-4H3,(H,29,33)(H,31,32)/t18-,19+,20+,21-,22-,25+,26-,27+/m1/s1
InChIKeyJETHSJGSNIYXHU-FLPMQRIFSA-N
MW477.69 g/mol
LogP4.25
Rot. Bonds7

About (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

(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 (PubChem CID 67614637) has the molecular formula C27H47N3O4 and a molecular weight of 477.69 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67614637
Molecular FormulaC27H47N3O4
Molecular Weight477.69 g/mol
Exact Mass477.36
IUPAC Name(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
SMILESCCN(CC)CCNC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)O)CC[C@]32N)C1
InChIInChI=1S/C27H47N3O4/c1-5-30(6-2)16-15-29-24(33)34-19-9-12-25(3)18(17-19)7-8-21-20(25)10-13-26(4)22(23(31)32)11-14-27(21,26)28/h18-22H,5-17,28H2,1-4H3,(H,29,33)(H,31,32)/t18-,19+,20+,21-,22-,25+,26-,27+/m1/s1
InChIKeyJETHSJGSNIYXHU-FLPMQRIFSA-N
XLogP4.25
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.69
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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,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
[(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
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
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
[(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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN(CC)CCNC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)O)CC[C@]32N)C1.
What is the InChIKey of (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?
The InChIKey is JETHSJGSNIYXHU-FLPMQRIFSA-N. The full InChI is InChI=1S/C27H47N3O4/c1-5-30(6-2)16-15-29-24(33)34-19-9-12-25(3)18(17-19)7-8-21-20(25)10-13-26(4)22(23(31)32)11-14-27(21,26)28/h18-22H,5-17,28H2,1-4H3,(H,29,33)(H,31,32)/t18-,19+,20+,21-,22-,25+,26-,27+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 477.69 g/mol, XLogP of 4.25, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67614637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).