2-[[(10S,13R,17R)-10,13-dimethyl-2-oxo-17-[(2R)-pentan-2-yl]-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]amino]acetic acid

C26H43NO3 — CID 18724299

IUPAC2-[[(10S,13R,17R)-10,13-dimethyl-2-oxo-17-[(2R)-pentan-2-yl]-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]amino]acetic acid
SMILESCCC[C@@H](C)[C@H]1CCC2C3CCC4CC(NCC(=O)O)C(=O)C[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C26H43NO3/c1-5-6-16(2)19-9-10-20-18-8-7-17-13-22(27-15-24(29)30)23(28)14-26(17,4)21(18)11-12-25(19,20)3/h16-22,27H,5-15H2,1-4H3,(H,29,30)/t16-,17?,18?,19-,20?,21?,22?,25-,26+/m1/s1
InChIKeyPVVROGNFEDSEGH-WIBGHTOJSA-N
MW417.63 g/mol
LogP5.30
Rot. Bonds6

About 2-[[(10S,13R,17R)-10,13-dimethyl-2-oxo-17-[(2R)-pentan-2-yl]-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]amino]acetic acid

2-[[(10S,13R,17R)-10,13-dimethyl-2-oxo-17-[(2R)-pentan-2-yl]-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]amino]acetic acid (PubChem CID 18724299) has the molecular formula C26H43NO3 and a molecular weight of 417.63 g/mol. Its IUPAC name is 2-[[(10S,13R,17R)-10,13-dimethyl-2-oxo-17-[(2R)-pentan-2-yl]-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(10S,13R,17R)-10,13-dimethyl-2-oxo-17-[(2R)-pentan-2-yl]-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]amino]acetic acid
PubChem CID18724299
Molecular FormulaC26H43NO3
Molecular Weight417.63 g/mol
Exact Mass417.32
IUPAC Name2-[[(10S,13R,17R)-10,13-dimethyl-2-oxo-17-[(2R)-pentan-2-yl]-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]amino]acetic acid
SMILESCCC[C@@H](C)[C@H]1CCC2C3CCC4CC(NCC(=O)O)C(=O)C[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C26H43NO3/c1-5-6-16(2)19-9-10-20-18-8-7-17-13-22(27-15-24(29)30)23(28)14-26(17,4)21(18)11-12-25(19,20)3/h16-22,27H,5-15H2,1-4H3,(H,29,30)/t16-,17?,18?,19-,20?,21?,22?,25-,26+/m1/s1
InChIKeyPVVROGNFEDSEGH-WIBGHTOJSA-N
XLogP5.30
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.63
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[(10S,13R,17R)-10,13-dimethyl-2-oxo-17-[(2R)-pentan-2-yl]-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]amino]acetic acid with MolForge

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Related Compounds

(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 69169452
(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 57006914
(3R,10S,13R)-10,13-dimethyl-17-pentan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70998507
(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 151305024
(2S)-2-[[(10S,13R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-hydroxypropanoic acid
CID 91531084
(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2-oxo-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 54394111
2-[4-[(3R,8R,9S,10S,13R,14S,17R)-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]pentanoylamino]acetic acid
CID 10433018
(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 90719302
(4R)-2,2-dideuterio-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-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]pentanoic acid
CID 160874420
4-[(3R,5R,10S,13R,17R)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 126492933
(4R)-4-[(3S,10S,13R)-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]pentanoic acid
CID 155152908
4-[(3R,5R,9S,10S,13R)-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]pentanoic acid
CID 70834894

Frequently Asked Questions

What is the IUPAC name of 2-[[(10S,13R,17R)-10,13-dimethyl-2-oxo-17-[(2R)-pentan-2-yl]-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]amino]acetic acid?
The IUPAC name of 2-[[(10S,13R,17R)-10,13-dimethyl-2-oxo-17-[(2R)-pentan-2-yl]-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]amino]acetic acid (CID 18724299) is 2-[[(10S,13R,17R)-10,13-dimethyl-2-oxo-17-[(2R)-pentan-2-yl]-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]amino]acetic acid.
What is the SMILES notation for 2-[[(10S,13R,17R)-10,13-dimethyl-2-oxo-17-[(2R)-pentan-2-yl]-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]amino]acetic acid?
The canonical SMILES for 2-[[(10S,13R,17R)-10,13-dimethyl-2-oxo-17-[(2R)-pentan-2-yl]-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]amino]acetic acid is CCC[C@@H](C)[C@H]1CCC2C3CCC4CC(NCC(=O)O)C(=O)C[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of 2-[[(10S,13R,17R)-10,13-dimethyl-2-oxo-17-[(2R)-pentan-2-yl]-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]amino]acetic acid?
The InChIKey is PVVROGNFEDSEGH-WIBGHTOJSA-N. The full InChI is InChI=1S/C26H43NO3/c1-5-6-16(2)19-9-10-20-18-8-7-17-13-22(27-15-24(29)30)23(28)14-26(17,4)21(18)11-12-25(19,20)3/h16-22,27H,5-15H2,1-4H3,(H,29,30)/t16-,17?,18?,19-,20?,21?,22?,25-,26+/m1/s1.
What are the key properties of 2-[[(10S,13R,17R)-10,13-dimethyl-2-oxo-17-[(2R)-pentan-2-yl]-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]amino]acetic acid?
2-[[(10S,13R,17R)-10,13-dimethyl-2-oxo-17-[(2R)-pentan-2-yl]-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]amino]acetic acid has a molecular weight of 417.63 g/mol, XLogP of 5.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(10S,13R,17R)-10,13-dimethyl-2-oxo-17-[(2R)-pentan-2-yl]-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]amino]acetic acid is sourced from PubChem (CID 18724299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).