(3R)-3-amino-4-[[(13S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid

C22H29NO5 — CID 58795699

IUPAC(3R)-3-amino-4-[[(13S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
SMILESC[C@]12CCC3c4ccc(OC(=O)[C@H](N)CC(=O)O)cc4CCC3C1CC[C@@H]2O
InChIInChI=1S/C22H29NO5/c1-22-9-8-15-14-5-3-13(28-21(27)18(23)11-20(25)26)10-12(14)2-4-16(15)17(22)6-7-19(22)24/h3,5,10,15-19,24H,2,4,6-9,11,23H2,1H3,(H,25,26)/t15?,16?,17?,18-,19+,22+/m1/s1
InChIKeyURQIMJNQZSZUIU-JKFUWMJWSA-N
MW387.48 g/mol
LogP2.61
Rot. Bonds4

About (3R)-3-amino-4-[[(13S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid

(3R)-3-amino-4-[[(13S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid (PubChem CID 58795699) has the molecular formula C22H29NO5 and a molecular weight of 387.48 g/mol. Its IUPAC name is (3R)-3-amino-4-[[(13S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3R)-3-amino-4-[[(13S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
PubChem CID58795699
Molecular FormulaC22H29NO5
Molecular Weight387.48 g/mol
Exact Mass387.20
IUPAC Name(3R)-3-amino-4-[[(13S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
SMILESC[C@]12CCC3c4ccc(OC(=O)[C@H](N)CC(=O)O)cc4CCC3C1CC[C@@H]2O
InChIInChI=1S/C22H29NO5/c1-22-9-8-15-14-5-3-13(28-21(27)18(23)11-20(25)26)10-12(14)2-4-16(15)17(22)6-7-19(22)24/h3,5,10,15-19,24H,2,4,6-9,11,23H2,1H3,(H,25,26)/t15?,16?,17?,18-,19+,22+/m1/s1
InChIKeyURQIMJNQZSZUIU-JKFUWMJWSA-N
XLogP2.61
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (3R)-3-amino-4-[[(13S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid with MolForge

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Related Compounds

bis[(13S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-hydroxybutanedioate
CID 11158006
(8S,13R,14R,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 59912580
(8R,9S,13R,14S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 101235253
(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) N-[2-(dimethylamino)ethyl]-N-methylcarbamate
CID 156742669
(8R,9S,13S,14S,17S)-3-(hydroxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 54272991
(8R,9S,13S,14S,17R)-3-(hydroxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 174381944
3-ethoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 18519592
(8R,9S,13S,14S,17S)-3-(3-aminopropoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 68803946
(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) 3,4,5-triiodobenzoate
CID 21014851
[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] formate
CID 11197352
[(13R,17R)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 53477783
(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) N-methyl-N-[2-(methylamino)ethyl]carbamate
CID 123994334

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-4-[[(13S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid?
The IUPAC name of (3R)-3-amino-4-[[(13S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid (CID 58795699) is (3R)-3-amino-4-[[(13S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid.
What is the SMILES notation for (3R)-3-amino-4-[[(13S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid?
The canonical SMILES for (3R)-3-amino-4-[[(13S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid is C[C@]12CCC3c4ccc(OC(=O)[C@H](N)CC(=O)O)cc4CCC3C1CC[C@@H]2O.
What is the InChIKey of (3R)-3-amino-4-[[(13S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid?
The InChIKey is URQIMJNQZSZUIU-JKFUWMJWSA-N. The full InChI is InChI=1S/C22H29NO5/c1-22-9-8-15-14-5-3-13(28-21(27)18(23)11-20(25)26)10-12(14)2-4-16(15)17(22)6-7-19(22)24/h3,5,10,15-19,24H,2,4,6-9,11,23H2,1H3,(H,25,26)/t15?,16?,17?,18-,19+,22+/m1/s1.
What are the key properties of (3R)-3-amino-4-[[(13S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid?
(3R)-3-amino-4-[[(13S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid has a molecular weight of 387.48 g/mol, XLogP of 2.61, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-4-[[(13S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid is sourced from PubChem (CID 58795699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).