(2R,4S)-4-hydroxy-1-[2-[(Z)-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]pyrrolidine-2-carboxylic acid

C27H38N2O6 — CID 99569431

IUPAC(2R,4S)-4-hydroxy-1-[2-[(Z)-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]pyrrolidine-2-carboxylic acid
SMILESC[C@]12C=C/C(=N/OCC(=O)N3C[C@@H](O)C[C@@H]3C(=O)O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O
InChIInChI=1S/C27H38N2O6/c1-25-9-6-17(28-35-15-23(31)29-14-18(30)13-22(29)24(32)33)12-16(25)4-5-19-20(25)7-10-26(2)21(19)8-11-27(26,3)34/h6,9,12,18-22,30,34H,4-5,7-8,10-11,13-15H2,1-3H3,(H,32,33)/b28-17-/t18-,19+,20-,21-,22+,25-,26-,27-/m0/s1
InChIKeyAKYJOMTULZVOCZ-CUFPGBCYSA-N
MW486.61 g/mol
LogP2.90
Rot. Bonds4

About (2R,4S)-4-hydroxy-1-[2-[(Z)-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]pyrrolidine-2-carboxylic acid

(2R,4S)-4-hydroxy-1-[2-[(Z)-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]pyrrolidine-2-carboxylic acid (PubChem CID 99569431) has the molecular formula C27H38N2O6 and a molecular weight of 486.61 g/mol. Its IUPAC name is (2R,4S)-4-hydroxy-1-[2-[(Z)-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-4-hydroxy-1-[2-[(Z)-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]pyrrolidine-2-carboxylic acid
PubChem CID99569431
Molecular FormulaC27H38N2O6
Molecular Weight486.61 g/mol
Exact Mass486.27
IUPAC Name(2R,4S)-4-hydroxy-1-[2-[(Z)-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]pyrrolidine-2-carboxylic acid
SMILESC[C@]12C=C/C(=N/OCC(=O)N3C[C@@H](O)C[C@@H]3C(=O)O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O
InChIInChI=1S/C27H38N2O6/c1-25-9-6-17(28-35-15-23(31)29-14-18(30)13-22(29)24(32)33)12-16(25)4-5-19-20(25)7-10-26(2)21(19)8-11-27(26,3)34/h6,9,12,18-22,30,34H,4-5,7-8,10-11,13-15H2,1-3H3,(H,32,33)/b28-17-/t18-,19+,20-,21-,22+,25-,26-,27-/m0/s1
InChIKeyAKYJOMTULZVOCZ-CUFPGBCYSA-N
XLogP2.90
TPSA119.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,4S)-4-hydroxy-1-[2-[(Z)-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

(2S,4S)-4-hydroxy-1-[2-[(Z)-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]pyrrolidine-2-carboxylic acid
CID 99575125
2-[[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid
CID 124905819
2-[(Z)-[(8S,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid
CID 11874123
(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
methyl (2S)-2-[[2-[(Z)-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-2-phenylacetate
CID 40818340
(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-[[2-[(Z)-[(8R,9R,10R,13S,14R,17S)-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoic acid
CID 124900845
(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-[[2-[(E)-[(8S,9S,10R,13S,14R,17S)-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoic acid
CID 163036175
methyl (2S,4S)-1-[2-[(Z)-[(8S,9S,10R,13S,14S,17R)-17-acetyl-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-carboxylate
CID 124939008
methyl (2S)-3-(4-hydroxyphenyl)-2-[[2-[[(8R,9R,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoate
CID 124905503
(2S,3R)-3-hydroxy-2-[[2-[[(8R,9S,10R,13S,14R,17S)-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(3-nitrophenyl)propanoic acid
CID 124905912
(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
(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

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-hydroxy-1-[2-[(Z)-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4S)-4-hydroxy-1-[2-[(Z)-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]pyrrolidine-2-carboxylic acid (CID 99569431) is (2R,4S)-4-hydroxy-1-[2-[(Z)-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4S)-4-hydroxy-1-[2-[(Z)-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4S)-4-hydroxy-1-[2-[(Z)-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]pyrrolidine-2-carboxylic acid is C[C@]12C=C/C(=N/OCC(=O)N3C[C@@H](O)C[C@@H]3C(=O)O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O.
What is the InChIKey of (2R,4S)-4-hydroxy-1-[2-[(Z)-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is AKYJOMTULZVOCZ-CUFPGBCYSA-N. The full InChI is InChI=1S/C27H38N2O6/c1-25-9-6-17(28-35-15-23(31)29-14-18(30)13-22(29)24(32)33)12-16(25)4-5-19-20(25)7-10-26(2)21(19)8-11-27(26,3)34/h6,9,12,18-22,30,34H,4-5,7-8,10-11,13-15H2,1-3H3,(H,32,33)/b28-17-/t18-,19+,20-,21-,22+,25-,26-,27-/m0/s1.
What are the key properties of (2R,4S)-4-hydroxy-1-[2-[(Z)-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]pyrrolidine-2-carboxylic acid?
(2R,4S)-4-hydroxy-1-[2-[(Z)-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 486.61 g/mol, XLogP of 2.90, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-hydroxy-1-[2-[(Z)-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 99569431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).