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

C27H36O5 — CID 58834282

IUPACethyl (10R,13S,17R)-3-methoxy-3',10,13-trimethyl-2'-oxospiro[1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-3'-carboxylate
SMILESCCOC(=O)C1(C)C[C@@]2(CCC3C4CC=C5C=C(OC)CC[C@]5(C)C4=CC[C@@]32C)OC1=O
InChIInChI=1S/C27H36O5/c1-6-31-22(28)25(3)16-27(32-23(25)29)14-11-21-19-8-7-17-15-18(30-5)9-12-24(17,2)20(19)10-13-26(21,27)4/h7,10,15,19,21H,6,8-9,11-14,16H2,1-5H3/t19?,21?,24-,25?,26-,27+/m0/s1
InChIKeyPQBWJZGYQOHEEE-XFUPJBQISA-N
MW440.58 g/mol
LogP5.26
Rot. Bonds3

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

ethyl (10R,13S,17R)-3-methoxy-3',10,13-trimethyl-2'-oxospiro[1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-3'-carboxylate (PubChem CID 58834282) has the molecular formula C27H36O5 and a molecular weight of 440.58 g/mol. Its IUPAC name is ethyl (10R,13S,17R)-3-methoxy-3',10,13-trimethyl-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-3',10,13-trimethyl-2'-oxospiro[1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-3'-carboxylate
PubChem CID58834282
Molecular FormulaC27H36O5
Molecular Weight440.58 g/mol
Exact Mass440.26
IUPAC Nameethyl (10R,13S,17R)-3-methoxy-3',10,13-trimethyl-2'-oxospiro[1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-3'-carboxylate
SMILESCCOC(=O)C1(C)C[C@@]2(CCC3C4CC=C5C=C(OC)CC[C@]5(C)C4=CC[C@@]32C)OC1=O
InChIInChI=1S/C27H36O5/c1-6-31-22(28)25(3)16-27(32-23(25)29)14-11-21-19-8-7-17-15-18(30-5)9-12-24(17,2)20(19)10-13-26(21,27)4/h7,10,15,19,21H,6,8-9,11-14,16H2,1-5H3/t19?,21?,24-,25?,26-,27+/m0/s1
InChIKeyPQBWJZGYQOHEEE-XFUPJBQISA-N
XLogP5.26
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.58
LogP ≤ 55.26
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-3',10,13-trimethyl-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-3',10,13-trimethyl-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-3',10,13-trimethyl-2'-oxospiro[1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-3'-carboxylate (CID 58834282) is ethyl (10R,13S,17R)-3-methoxy-3',10,13-trimethyl-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-3',10,13-trimethyl-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-3',10,13-trimethyl-2'-oxospiro[1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-3'-carboxylate is CCOC(=O)C1(C)C[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-3',10,13-trimethyl-2'-oxospiro[1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-3'-carboxylate?
The InChIKey is PQBWJZGYQOHEEE-XFUPJBQISA-N. The full InChI is InChI=1S/C27H36O5/c1-6-31-22(28)25(3)16-27(32-23(25)29)14-11-21-19-8-7-17-15-18(30-5)9-12-24(17,2)20(19)10-13-26(21,27)4/h7,10,15,19,21H,6,8-9,11-14,16H2,1-5H3/t19?,21?,24-,25?,26-,27+/m0/s1.
What are the key properties of ethyl (10R,13S,17R)-3-methoxy-3',10,13-trimethyl-2'-oxospiro[1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-3'-carboxylate?
ethyl (10R,13S,17R)-3-methoxy-3',10,13-trimethyl-2'-oxospiro[1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-3'-carboxylate has a molecular weight of 440.58 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 ethyl (10R,13S,17R)-3-methoxy-3',10,13-trimethyl-2'-oxospiro[1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-3'-carboxylate is sourced from PubChem (CID 58834282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).