ethyl (10R,13S,17R)-3-methoxy-10,13-dimethyl-2'-oxospiro[1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-3'-carboxylate

C26H34O5 — CID 58834272

IUPACethyl (10R,13S,17R)-3-methoxy-10,13-dimethyl-2'-oxospiro[1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-3'-carboxylate
SMILESCCOC(=O)C1C[C@@]2(CCC3C4CC=C5C=C(OC)CC[C@]5(C)C4=CC[C@@]32C)OC1=O
InChIInChI=1S/C26H34O5/c1-5-30-22(27)19-15-26(31-23(19)28)13-10-21-18-7-6-16-14-17(29-4)8-11-24(16,2)20(18)9-12-25(21,26)3/h6,9,14,18-19,21H,5,7-8,10-13,15H2,1-4H3/t18?,19?,21?,24-,25-,26+/m0/s1
InChIKeyFXVXDBAIBSWEOY-PZKYOOSBSA-N
MW426.55 g/mol
LogP4.87
Rot. Bonds3

About ethyl (10R,13S,17R)-3-methoxy-10,13-dimethyl-2'-oxospiro[1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-3'-carboxylate

ethyl (10R,13S,17R)-3-methoxy-10,13-dimethyl-2'-oxospiro[1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-3'-carboxylate (PubChem CID 58834272) has the molecular formula C26H34O5 and a molecular weight of 426.55 g/mol. Its IUPAC name is ethyl (10R,13S,17R)-3-methoxy-10,13-dimethyl-2'-oxospiro[1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-3'-carboxylate.

Molecular Properties

Compound Nameethyl (10R,13S,17R)-3-methoxy-10,13-dimethyl-2'-oxospiro[1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-3'-carboxylate
PubChem CID58834272
Molecular FormulaC26H34O5
Molecular Weight426.55 g/mol
Exact Mass426.24
IUPAC Nameethyl (10R,13S,17R)-3-methoxy-10,13-dimethyl-2'-oxospiro[1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-3'-carboxylate
SMILESCCOC(=O)C1C[C@@]2(CCC3C4CC=C5C=C(OC)CC[C@]5(C)C4=CC[C@@]32C)OC1=O
InChIInChI=1S/C26H34O5/c1-5-30-22(27)19-15-26(31-23(19)28)13-10-21-18-7-6-16-14-17(29-4)8-11-24(16,2)20(18)9-12-25(21,26)3/h6,9,14,18-19,21H,5,7-8,10-13,15H2,1-4H3/t18?,19?,21?,24-,25-,26+/m0/s1
InChIKeyFXVXDBAIBSWEOY-PZKYOOSBSA-N
XLogP4.87
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.55
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl (10R,13S,17R)-3-methoxy-10,13-dimethyl-2'-oxospiro[1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-3'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (10R,13S,17R)-3-methoxy-10,13-dimethyl-2'-oxospiro[1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-3'-carboxylate?
The IUPAC name of ethyl (10R,13S,17R)-3-methoxy-10,13-dimethyl-2'-oxospiro[1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-3'-carboxylate (CID 58834272) is ethyl (10R,13S,17R)-3-methoxy-10,13-dimethyl-2'-oxospiro[1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-3'-carboxylate.
What is the SMILES notation for ethyl (10R,13S,17R)-3-methoxy-10,13-dimethyl-2'-oxospiro[1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-3'-carboxylate?
The canonical SMILES for ethyl (10R,13S,17R)-3-methoxy-10,13-dimethyl-2'-oxospiro[1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-3'-carboxylate is CCOC(=O)C1C[C@@]2(CCC3C4CC=C5C=C(OC)CC[C@]5(C)C4=CC[C@@]32C)OC1=O.
What is the InChIKey of ethyl (10R,13S,17R)-3-methoxy-10,13-dimethyl-2'-oxospiro[1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-3'-carboxylate?
The InChIKey is FXVXDBAIBSWEOY-PZKYOOSBSA-N. The full InChI is InChI=1S/C26H34O5/c1-5-30-22(27)19-15-26(31-23(19)28)13-10-21-18-7-6-16-14-17(29-4)8-11-24(16,2)20(18)9-12-25(21,26)3/h6,9,14,18-19,21H,5,7-8,10-13,15H2,1-4H3/t18?,19?,21?,24-,25-,26+/m0/s1.
What are the key properties of ethyl (10R,13S,17R)-3-methoxy-10,13-dimethyl-2'-oxospiro[1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-3'-carboxylate?
ethyl (10R,13S,17R)-3-methoxy-10,13-dimethyl-2'-oxospiro[1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-3'-carboxylate has a molecular weight of 426.55 g/mol, XLogP of 4.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (10R,13S,17R)-3-methoxy-10,13-dimethyl-2'-oxospiro[1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-3'-carboxylate is sourced from PubChem (CID 58834272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).