[(E)-[(1R,3aS,5aR,5bR,11aR)-1-tert-butyl-3a-cyano-5a,5b,8,8,11a-pentamethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-ylidene]amino] acetate

C33H52N2O2 — CID 143591220

IUPAC[(E)-[(1R,3aS,5aR,5bR,11aR)-1-tert-butyl-3a-cyano-5a,5b,8,8,11a-pentamethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-ylidene]amino] acetate
SMILESCC(=O)O/N=C1\CC[C@@]2(C)C(CC[C@]3(C)C2CCC2C4C(C(C)(C)C)CC[C@]4(C#N)CC[C@]23C)C1(C)C
InChIInChI=1S/C33H52N2O2/c1-21(36)37-35-26-14-15-30(7)24(29(26,5)6)13-16-32(9)25(30)11-10-23-27-22(28(2,3)4)12-17-33(27,20-34)19-18-31(23,32)8/h22-25,27H,10-19H2,1-9H3/b35-26+/t22?,23?,24?,25?,27?,30-,31+,32+,33+/m0/s1
InChIKeyOIHJRBGIFASSBO-GMLLNRPKSA-N
MW508.79 g/mol
LogP8.56
Rot. Bonds1

About [(E)-[(1R,3aS,5aR,5bR,11aR)-1-tert-butyl-3a-cyano-5a,5b,8,8,11a-pentamethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-ylidene]amino] acetate

[(E)-[(1R,3aS,5aR,5bR,11aR)-1-tert-butyl-3a-cyano-5a,5b,8,8,11a-pentamethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-ylidene]amino] acetate (PubChem CID 143591220) has the molecular formula C33H52N2O2 and a molecular weight of 508.79 g/mol. Its IUPAC name is [(E)-[(1R,3aS,5aR,5bR,11aR)-1-tert-butyl-3a-cyano-5a,5b,8,8,11a-pentamethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-ylidene]amino] acetate.

Molecular Properties

Compound Name[(E)-[(1R,3aS,5aR,5bR,11aR)-1-tert-butyl-3a-cyano-5a,5b,8,8,11a-pentamethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-ylidene]amino] acetate
PubChem CID143591220
Molecular FormulaC33H52N2O2
Molecular Weight508.79 g/mol
Exact Mass508.40
IUPAC Name[(E)-[(1R,3aS,5aR,5bR,11aR)-1-tert-butyl-3a-cyano-5a,5b,8,8,11a-pentamethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-ylidene]amino] acetate
SMILESCC(=O)O/N=C1\CC[C@@]2(C)C(CC[C@]3(C)C2CCC2C4C(C(C)(C)C)CC[C@]4(C#N)CC[C@]23C)C1(C)C
InChIInChI=1S/C33H52N2O2/c1-21(36)37-35-26-14-15-30(7)24(29(26,5)6)13-16-32(9)25(30)11-10-23-27-22(28(2,3)4)12-17-33(27,20-34)19-18-31(23,32)8/h22-25,27H,10-19H2,1-9H3/b35-26+/t22?,23?,24?,25?,27?,30-,31+,32+,33+/m0/s1
InChIKeyOIHJRBGIFASSBO-GMLLNRPKSA-N
XLogP8.56
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.79
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(E)-[(1R,3aS,5aR,5bR,11aR)-1-tert-butyl-3a-cyano-5a,5b,8,8,11a-pentamethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-ylidene]amino] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R,3aS,5aR,5bR,7aR,9Z,11aR,11bR,13aR,13bS)-9-acetyloxyimino-3a-cyano-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-8-yl]methyl acetate
CID 89056632
(1R,2R,5S,8R,9S,10R,13R,14R,20R)-8-acetyl-1,2,14,19,19-pentamethyl-17-oxo-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosane-5-carbonitrile
CID 164888974
(1R,3aS,5aR,5bR,7aR,8R,9Z,11aR,11bR,13aR,13bR)-9-hydroxyimino-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbonitrile
CID 172938607
(3aS,5aR,5bR,11aR)-1-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a-pentamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
CID 146160206
2-[[9-(2-carboxybenzoyl)oxyimino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]methylideneamino]oxycarbonylbenzoic acid
CID 3779186
(1R,3aS,5aR,5bR,7aR,9Z,11aR,11bR,13aR,13bR)-9-acetyloxyimino-8-(acetyloxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
CID 89056598
(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-9-acetyloxyimino-8-(acetyloxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
CID 90852602
8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-methylidene-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbonitrile
CID 91062181
[(1R,3aS,5aR,5bR,7aR,8S,11aR,11bR,13aR,13bR)-9-acetyloxyimino-3a-formyl-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-8-yl]methyl acetate
CID 158876216
[(1R,3aS,5aR,5bR,7aR,8S,11aR,11bR,13aR,13bR)-9-acetyloxyimino-3a-[(E)-hydroxyiminomethyl]-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-8-yl]methyl acetate
CID 172918791
(5aR,5bR,11aR)-9-hydroxyimino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
CID 171153683
(1R,3aS,5aR,5bR,7aR,11aR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysene-3a,10-dicarbonitrile
CID 67288224

Frequently Asked Questions

What is the IUPAC name of [(E)-[(1R,3aS,5aR,5bR,11aR)-1-tert-butyl-3a-cyano-5a,5b,8,8,11a-pentamethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-ylidene]amino] acetate?
The IUPAC name of [(E)-[(1R,3aS,5aR,5bR,11aR)-1-tert-butyl-3a-cyano-5a,5b,8,8,11a-pentamethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-ylidene]amino] acetate (CID 143591220) is [(E)-[(1R,3aS,5aR,5bR,11aR)-1-tert-butyl-3a-cyano-5a,5b,8,8,11a-pentamethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-ylidene]amino] acetate.
What is the SMILES notation for [(E)-[(1R,3aS,5aR,5bR,11aR)-1-tert-butyl-3a-cyano-5a,5b,8,8,11a-pentamethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-ylidene]amino] acetate?
The canonical SMILES for [(E)-[(1R,3aS,5aR,5bR,11aR)-1-tert-butyl-3a-cyano-5a,5b,8,8,11a-pentamethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-ylidene]amino] acetate is CC(=O)O/N=C1\CC[C@@]2(C)C(CC[C@]3(C)C2CCC2C4C(C(C)(C)C)CC[C@]4(C#N)CC[C@]23C)C1(C)C.
What is the InChIKey of [(E)-[(1R,3aS,5aR,5bR,11aR)-1-tert-butyl-3a-cyano-5a,5b,8,8,11a-pentamethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-ylidene]amino] acetate?
The InChIKey is OIHJRBGIFASSBO-GMLLNRPKSA-N. The full InChI is InChI=1S/C33H52N2O2/c1-21(36)37-35-26-14-15-30(7)24(29(26,5)6)13-16-32(9)25(30)11-10-23-27-22(28(2,3)4)12-17-33(27,20-34)19-18-31(23,32)8/h22-25,27H,10-19H2,1-9H3/b35-26+/t22?,23?,24?,25?,27?,30-,31+,32+,33+/m0/s1.
What are the key properties of [(E)-[(1R,3aS,5aR,5bR,11aR)-1-tert-butyl-3a-cyano-5a,5b,8,8,11a-pentamethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-ylidene]amino] acetate?
[(E)-[(1R,3aS,5aR,5bR,11aR)-1-tert-butyl-3a-cyano-5a,5b,8,8,11a-pentamethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-ylidene]amino] acetate has a molecular weight of 508.79 g/mol, XLogP of 8.56, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(1R,3aS,5aR,5bR,11aR)-1-tert-butyl-3a-cyano-5a,5b,8,8,11a-pentamethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-ylidene]amino] acetate is sourced from PubChem (CID 143591220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).