2-[[2-[[(3S)-17-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]acetic acid

C23H35NO5 — CID 77105809

IUPAC2-[[2-[[(3S)-17-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]acetic acid
SMILESCC12CC[C@H](OCC(=O)NCC(=O)O)C=C1CCC1C2CCC2(C)C(O)CCC12
InChIInChI=1S/C23H35NO5/c1-22-9-7-15(29-13-20(26)24-12-21(27)28)11-14(22)3-4-16-17-5-6-19(25)23(17,2)10-8-18(16)22/h11,15-19,25H,3-10,12-13H2,1-2H3,(H,24,26)(H,27,28)/t15-,16?,17?,18?,19?,22?,23?/m0/s1
InChIKeyQJGAOWVLCNVGMA-SIHWAMPKSA-N
MW405.54 g/mol
LogP2.90
Rot. Bonds5

About 2-[[2-[[(3S)-17-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]acetic acid

2-[[2-[[(3S)-17-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]acetic acid (PubChem CID 77105809) has the molecular formula C23H35NO5 and a molecular weight of 405.54 g/mol. Its IUPAC name is 2-[[2-[[(3S)-17-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[(3S)-17-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]acetic acid
PubChem CID77105809
Molecular FormulaC23H35NO5
Molecular Weight405.54 g/mol
Exact Mass405.25
IUPAC Name2-[[2-[[(3S)-17-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]acetic acid
SMILESCC12CC[C@H](OCC(=O)NCC(=O)O)C=C1CCC1C2CCC2(C)C(O)CCC12
InChIInChI=1S/C23H35NO5/c1-22-9-7-15(29-13-20(26)24-12-21(27)28)11-14(22)3-4-16-17-5-6-19(25)23(17,2)10-8-18(16)22/h11,15-19,25H,3-10,12-13H2,1-2H3,(H,24,26)(H,27,28)/t15-,16?,17?,18?,19?,22?,23?/m0/s1
InChIKeyQJGAOWVLCNVGMA-SIHWAMPKSA-N
XLogP2.90
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[2-[[(3S)-17-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]acetic acid with MolForge

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Related Compounds

2-[[(3R)-17-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetic acid;propane
CID 144643325
3-ethoxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 86084913
(2,5-dihydroxypyrrol-1-yl) 2-[[(3R)-17-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetate
CID 123633323
2-[(E)-[(8S,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid
CID 124899203
4-[[2-[(17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]oxyacetyl]amino]-3-phenylbutanoic acid
CID 74808648
(3R)-4-[[2-[(E)-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-phenylbutanoic acid
CID 99575146
[(3S,8R,9S,10R,13S,14S,17S)-3-ethoxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] ethyl carbonate
CID 11188463
2-hydroxy-4-[[2-[(Z)-[(10R,13S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3,3-dimethylbutanoic acid
CID 42648563
2-[[4-[[(8S,9S,10S,13R,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoyl]amino]acetic acid
CID 6575379
2-[[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxy-N-[2-(1H-imidazol-5-yl)ethyl]acetamide
CID 139031555
(8R,9S,10S,13R,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 40785050
(8R,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 7985137

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(3S)-17-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[(3S)-17-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]acetic acid (CID 77105809) is 2-[[2-[[(3S)-17-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[(3S)-17-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[(3S)-17-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]acetic acid is CC12CC[C@H](OCC(=O)NCC(=O)O)C=C1CCC1C2CCC2(C)C(O)CCC12.
What is the InChIKey of 2-[[2-[[(3S)-17-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]acetic acid?
The InChIKey is QJGAOWVLCNVGMA-SIHWAMPKSA-N. The full InChI is InChI=1S/C23H35NO5/c1-22-9-7-15(29-13-20(26)24-12-21(27)28)11-14(22)3-4-16-17-5-6-19(25)23(17,2)10-8-18(16)22/h11,15-19,25H,3-10,12-13H2,1-2H3,(H,24,26)(H,27,28)/t15-,16?,17?,18?,19?,22?,23?/m0/s1.
What are the key properties of 2-[[2-[[(3S)-17-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]acetic acid?
2-[[2-[[(3S)-17-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]acetic acid has a molecular weight of 405.54 g/mol, XLogP of 2.90, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(3S)-17-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]acetic acid is sourced from PubChem (CID 77105809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).