ethyl (2'R,3R,8R,9S,10R,13S,14S,17R)-3-acetyloxy-2'-cyano-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,3'-oxirane]-2'-carboxylate

C26H35NO5 — CID 99569410

IUPACethyl (2'R,3R,8R,9S,10R,13S,14S,17R)-3-acetyloxy-2'-cyano-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,3'-oxirane]-2'-carboxylate
SMILESCCOC(=O)[C@]1(C#N)O[C@@]12CC[C@H]1[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]12C
InChIInChI=1S/C26H35NO5/c1-5-30-22(29)25(15-27)26(32-25)13-10-21-19-7-6-17-14-18(31-16(2)28)8-11-23(17,3)20(19)9-12-24(21,26)4/h6,18-21H,5,7-14H2,1-4H3/t18-,19-,20+,21+,23+,24+,25+,26-/m1/s1
InChIKeyPEDDBGCKUJLWLL-TYYICFJDSA-N
MW441.57 g/mol
LogP4.48
Rot. Bonds3

About ethyl (2'R,3R,8R,9S,10R,13S,14S,17R)-3-acetyloxy-2'-cyano-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,3'-oxirane]-2'-carboxylate

ethyl (2'R,3R,8R,9S,10R,13S,14S,17R)-3-acetyloxy-2'-cyano-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,3'-oxirane]-2'-carboxylate (PubChem CID 99569410) has the molecular formula C26H35NO5 and a molecular weight of 441.57 g/mol. Its IUPAC name is ethyl (2'R,3R,8R,9S,10R,13S,14S,17R)-3-acetyloxy-2'-cyano-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,3'-oxirane]-2'-carboxylate.

Molecular Properties

Compound Nameethyl (2'R,3R,8R,9S,10R,13S,14S,17R)-3-acetyloxy-2'-cyano-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,3'-oxirane]-2'-carboxylate
PubChem CID99569410
Molecular FormulaC26H35NO5
Molecular Weight441.57 g/mol
Exact Mass441.25
IUPAC Nameethyl (2'R,3R,8R,9S,10R,13S,14S,17R)-3-acetyloxy-2'-cyano-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,3'-oxirane]-2'-carboxylate
SMILESCCOC(=O)[C@]1(C#N)O[C@@]12CC[C@H]1[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]12C
InChIInChI=1S/C26H35NO5/c1-5-30-22(29)25(15-27)26(32-25)13-10-21-19-7-6-17-14-18(31-16(2)28)8-11-23(17,3)20(19)9-12-24(21,26)4/h6,18-21H,5,7-14H2,1-4H3/t18-,19-,20+,21+,23+,24+,25+,26-/m1/s1
InChIKeyPEDDBGCKUJLWLL-TYYICFJDSA-N
XLogP4.48
TPSA88.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (2'R,3R,8R,9S,10R,13S,14S,17R)-3-acetyloxy-2'-cyano-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,3'-oxirane]-2'-carboxylate with MolForge

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Related Compounds

[(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
[(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
[(3R,8S,9R,10R,13S,14R,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 124837838
[(3R,8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 99565800
[(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
[(1S,2S,4R,6S,7S,10R,11R,14R)-6-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl] acetate
CID 124899201
[(3S,8R,9S,10R,13S,14S,17S)-17-acetyl-17-acetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 18531004
[(3S,8S,9R,10R,13R,14R)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dithiolane]-3-yl] acetate
CID 129448252
[(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
[(3R,8R,9S,10S,13R,14R,17R)-17-acetyl-17-acetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124915141
[(8R,9S,10R,13S,14S,17R)-17-bromo-17-(2-iodoacetyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 91146888
[(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

Frequently Asked Questions

What is the IUPAC name of ethyl (2'R,3R,8R,9S,10R,13S,14S,17R)-3-acetyloxy-2'-cyano-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,3'-oxirane]-2'-carboxylate?
The IUPAC name of ethyl (2'R,3R,8R,9S,10R,13S,14S,17R)-3-acetyloxy-2'-cyano-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,3'-oxirane]-2'-carboxylate (CID 99569410) is ethyl (2'R,3R,8R,9S,10R,13S,14S,17R)-3-acetyloxy-2'-cyano-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,3'-oxirane]-2'-carboxylate.
What is the SMILES notation for ethyl (2'R,3R,8R,9S,10R,13S,14S,17R)-3-acetyloxy-2'-cyano-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,3'-oxirane]-2'-carboxylate?
The canonical SMILES for ethyl (2'R,3R,8R,9S,10R,13S,14S,17R)-3-acetyloxy-2'-cyano-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,3'-oxirane]-2'-carboxylate is CCOC(=O)[C@]1(C#N)O[C@@]12CC[C@H]1[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]12C.
What is the InChIKey of ethyl (2'R,3R,8R,9S,10R,13S,14S,17R)-3-acetyloxy-2'-cyano-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,3'-oxirane]-2'-carboxylate?
The InChIKey is PEDDBGCKUJLWLL-TYYICFJDSA-N. The full InChI is InChI=1S/C26H35NO5/c1-5-30-22(29)25(15-27)26(32-25)13-10-21-19-7-6-17-14-18(31-16(2)28)8-11-23(17,3)20(19)9-12-24(21,26)4/h6,18-21H,5,7-14H2,1-4H3/t18-,19-,20+,21+,23+,24+,25+,26-/m1/s1.
What are the key properties of ethyl (2'R,3R,8R,9S,10R,13S,14S,17R)-3-acetyloxy-2'-cyano-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,3'-oxirane]-2'-carboxylate?
ethyl (2'R,3R,8R,9S,10R,13S,14S,17R)-3-acetyloxy-2'-cyano-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,3'-oxirane]-2'-carboxylate has a molecular weight of 441.57 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2'R,3R,8R,9S,10R,13S,14S,17R)-3-acetyloxy-2'-cyano-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,3'-oxirane]-2'-carboxylate is sourced from PubChem (CID 99569410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).