[(2E)-2-[(3R,8S,9R,10R,13S,14R)-3-acetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-2-cyanoethyl] acetate

C26H35NO4 — CID 125030198

IUPAC[(2E)-2-[(3R,8S,9R,10R,13S,14R)-3-acetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-2-cyanoethyl] acetate
SMILESCC(=O)OC/C(C#N)=C1\CC[C@@H]2[C@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C26H35NO4/c1-16(28)30-15-18(14-27)22-7-8-23-21-6-5-19-13-20(31-17(2)29)9-11-25(19,3)24(21)10-12-26(22,23)4/h5,20-21,23-24H,6-13,15H2,1-4H3/b22-18+/t20-,21-,23-,24-,25+,26-/m1/s1
InChIKeyCKWFORLOHLVCPJ-BZDDJVNSSA-N
MW425.57 g/mol
LogP5.26
Rot. Bonds3

About [(2E)-2-[(3R,8S,9R,10R,13S,14R)-3-acetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-2-cyanoethyl] acetate

[(2E)-2-[(3R,8S,9R,10R,13S,14R)-3-acetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-2-cyanoethyl] acetate (PubChem CID 125030198) has the molecular formula C26H35NO4 and a molecular weight of 425.57 g/mol. Its IUPAC name is [(2E)-2-[(3R,8S,9R,10R,13S,14R)-3-acetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-2-cyanoethyl] acetate.

Molecular Properties

Compound Name[(2E)-2-[(3R,8S,9R,10R,13S,14R)-3-acetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-2-cyanoethyl] acetate
PubChem CID125030198
Molecular FormulaC26H35NO4
Molecular Weight425.57 g/mol
Exact Mass425.26
IUPAC Name[(2E)-2-[(3R,8S,9R,10R,13S,14R)-3-acetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-2-cyanoethyl] acetate
SMILESCC(=O)OC/C(C#N)=C1\CC[C@@H]2[C@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C26H35NO4/c1-16(28)30-15-18(14-27)22-7-8-23-21-6-5-19-13-20(31-17(2)29)9-11-25(19,3)24(21)10-12-26(22,23)4/h5,20-21,23-24H,6-13,15H2,1-4H3/b22-18+/t20-,21-,23-,24-,25+,26-/m1/s1
InChIKeyCKWFORLOHLVCPJ-BZDDJVNSSA-N
XLogP5.26
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.57
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2E)-2-[(3R,8S,9R,10R,13S,14R)-3-acetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-2-cyanoethyl] acetate with MolForge

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Related Compounds

[(3S,8R,9S,10R,13S,14R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11878079
[(3S,10R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 143189890
[(E)-2-(3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-cyanoprop-2-enyl] acetate
CID 54610367
(17-hydrazinylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate
CID 73172622
[(3R,8R,9S,10R,13S,14S)-17-cyano-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11875258
[(3R,8R,9R,10R,13S,14R,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124915245
[(3R,8S,9S,10R,13S,14S,17R)-17-cyano-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11875230
[(1R,2S,8R,11S,12R,15S)-12-methyl-15-pentacyclo[9.8.0.02,8.05,8.012,17]nonadeca-5,17-dienyl] acetate
CID 90164986
[(3S,8R,9R,10S,13R,14R,17E)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 51399641
[2-[(3R,8R,9S,10R,13S,14S,17R)-3,17-diacetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 99568901
[(3R,8S,9S,10R,13S,14R,17R)-17-cyano-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124898923
[(17S)-17-cyano-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 44656415

Frequently Asked Questions

What is the IUPAC name of [(2E)-2-[(3R,8S,9R,10R,13S,14R)-3-acetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-2-cyanoethyl] acetate?
The IUPAC name of [(2E)-2-[(3R,8S,9R,10R,13S,14R)-3-acetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-2-cyanoethyl] acetate (CID 125030198) is [(2E)-2-[(3R,8S,9R,10R,13S,14R)-3-acetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-2-cyanoethyl] acetate.
What is the SMILES notation for [(2E)-2-[(3R,8S,9R,10R,13S,14R)-3-acetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-2-cyanoethyl] acetate?
The canonical SMILES for [(2E)-2-[(3R,8S,9R,10R,13S,14R)-3-acetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-2-cyanoethyl] acetate is CC(=O)OC/C(C#N)=C1\CC[C@@H]2[C@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C.
What is the InChIKey of [(2E)-2-[(3R,8S,9R,10R,13S,14R)-3-acetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-2-cyanoethyl] acetate?
The InChIKey is CKWFORLOHLVCPJ-BZDDJVNSSA-N. The full InChI is InChI=1S/C26H35NO4/c1-16(28)30-15-18(14-27)22-7-8-23-21-6-5-19-13-20(31-17(2)29)9-11-25(19,3)24(21)10-12-26(22,23)4/h5,20-21,23-24H,6-13,15H2,1-4H3/b22-18+/t20-,21-,23-,24-,25+,26-/m1/s1.
What are the key properties of [(2E)-2-[(3R,8S,9R,10R,13S,14R)-3-acetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-2-cyanoethyl] acetate?
[(2E)-2-[(3R,8S,9R,10R,13S,14R)-3-acetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-2-cyanoethyl] acetate has a molecular weight of 425.57 g/mol, XLogP of 5.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-[(3R,8S,9R,10R,13S,14R)-3-acetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-2-cyanoethyl] acetate is sourced from PubChem (CID 125030198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).