1-[2-[(17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene)amino]oxyacetyl]pyrrolidine-2-carboxylic acid

C28H38N2O5 — CID 5105917

IUPAC1-[2-[(17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene)amino]oxyacetyl]pyrrolidine-2-carboxylic acid
SMILESC#CC1(O)CCC2C3CCC4=CC(=NOCC(=O)N5CCCC5C(=O)O)CCC4(C)C3CCC21C
InChIInChI=1S/C28H38N2O5/c1-4-28(34)14-11-22-20-8-7-18-16-19(9-12-26(18,2)21(20)10-13-27(22,28)3)29-35-17-24(31)30-15-5-6-23(30)25(32)33/h1,16,20-23,34H,5-15,17H2,2-3H3,(H,32,33)
InChIKeyTZFHCLYNRGASPW-UHFFFAOYSA-N
MW482.62 g/mol
LogP3.76
Rot. Bonds4

About 1-[2-[(17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene)amino]oxyacetyl]pyrrolidine-2-carboxylic acid

1-[2-[(17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene)amino]oxyacetyl]pyrrolidine-2-carboxylic acid (PubChem CID 5105917) has the molecular formula C28H38N2O5 and a molecular weight of 482.62 g/mol. Its IUPAC name is 1-[2-[(17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene)amino]oxyacetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene)amino]oxyacetyl]pyrrolidine-2-carboxylic acid
PubChem CID5105917
Molecular FormulaC28H38N2O5
Molecular Weight482.62 g/mol
Exact Mass482.28
IUPAC Name1-[2-[(17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene)amino]oxyacetyl]pyrrolidine-2-carboxylic acid
SMILESC#CC1(O)CCC2C3CCC4=CC(=NOCC(=O)N5CCCC5C(=O)O)CCC4(C)C3CCC21C
InChIInChI=1S/C28H38N2O5/c1-4-28(34)14-11-22-20-8-7-18-16-19(9-12-26(18,2)21(20)10-13-27(22,28)3)29-35-17-24(31)30-15-5-6-23(30)25(32)33/h1,16,20-23,34H,5-15,17H2,2-3H3,(H,32,33)
InChIKeyTZFHCLYNRGASPW-UHFFFAOYSA-N
XLogP3.76
TPSA99.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.62
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[2-[(Z)-[(8S,9S,10R,13S,14R,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]pyrrolidine-2-carboxylic acid
CID 172916713
methyl (2S)-1-[2-[(E)-[(8R,9R,10R,13S,14R,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]pyrrolidine-2-carboxylate
CID 124898864
methyl (2S)-1-[2-[(E)-[(8R,9S,10R,13S,14S,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]pyrrolidine-2-carboxylate
CID 25424566
(2S,4R)-1-[2-[(Z)-[(8R,9S,10R,13S,14R,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 172922955
(2R)-1-[2-[(Z)-[(8S,9R,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]pyrrolidine-2-carboxylic acid
CID 163071230
(2,5-dioxopyrrolidin-1-yl) 2-[(E)-[(8R,9R,10R,13S,14R,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetate
CID 172961589
(2R)-1-[2-[[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]pyrrolidine-2-carboxylic acid
CID 124905734
4-[[[2-[(17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene)amino]oxyacetyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 4616041
(2R)-2-[[2-[(E)-[(8R,9S,10R,13S,14S,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-methylbutanoic acid
CID 94849207
(2R,4R)-1-[(2S)-2-[[2-[(Z)-[(8R,9S,10R,13S,14R,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 124901000
(2R,4R)-1-[(2S)-2-[[2-[(Z)-[(8R,9S,10R,13S,14S,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 99569463
(2S)-2-[[2-[(Z)-[(8R,9S,10R,13S,14S,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-hydroxypropanoic acid
CID 40824878

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene)amino]oxyacetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[(17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene)amino]oxyacetyl]pyrrolidine-2-carboxylic acid (CID 5105917) is 1-[2-[(17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene)amino]oxyacetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[(17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene)amino]oxyacetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[(17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene)amino]oxyacetyl]pyrrolidine-2-carboxylic acid is C#CC1(O)CCC2C3CCC4=CC(=NOCC(=O)N5CCCC5C(=O)O)CCC4(C)C3CCC21C.
What is the InChIKey of 1-[2-[(17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene)amino]oxyacetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is TZFHCLYNRGASPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O5/c1-4-28(34)14-11-22-20-8-7-18-16-19(9-12-26(18,2)21(20)10-13-27(22,28)3)29-35-17-24(31)30-15-5-6-23(30)25(32)33/h1,16,20-23,34H,5-15,17H2,2-3H3,(H,32,33).
What are the key properties of 1-[2-[(17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene)amino]oxyacetyl]pyrrolidine-2-carboxylic acid?
1-[2-[(17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene)amino]oxyacetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 482.62 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene)amino]oxyacetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 5105917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).