[3-[(8S,10S,13S,14S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,4,5,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl]-3-oxoprop-1-enyl] acetate

C27H32O6 — CID 90761382

IUPAC[3-[(8S,10S,13S,14S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,4,5,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl]-3-oxoprop-1-enyl] acetate
SMILESCC(=O)OC=CC(=O)C1=CC2CC(=O)CC[C@]2(C)C2=CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@H]12
InChIInChI=1S/C27H32O6/c1-16(28)32-13-8-22(30)19-15-17-14-18(29)4-9-25(17,2)20-5-10-26(3)21(24(19)20)6-11-27(26)12-7-23(31)33-27/h5,8,13,15,17,21,24H,4,6-7,9-12,14H2,1-3H3/t17?,21-,24+,25-,26-,27+/m0/s1
InChIKeyZYGIEBPUTRJJBZ-DFGWHRQPSA-N
MW452.55 g/mol
LogP4.39
Rot. Bonds3

About [3-[(8S,10S,13S,14S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,4,5,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl]-3-oxoprop-1-enyl] acetate

[3-[(8S,10S,13S,14S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,4,5,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl]-3-oxoprop-1-enyl] acetate (PubChem CID 90761382) has the molecular formula C27H32O6 and a molecular weight of 452.55 g/mol. Its IUPAC name is [3-[(8S,10S,13S,14S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,4,5,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl]-3-oxoprop-1-enyl] acetate.

Molecular Properties

Compound Name[3-[(8S,10S,13S,14S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,4,5,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl]-3-oxoprop-1-enyl] acetate
PubChem CID90761382
Molecular FormulaC27H32O6
Molecular Weight452.55 g/mol
Exact Mass452.22
IUPAC Name[3-[(8S,10S,13S,14S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,4,5,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl]-3-oxoprop-1-enyl] acetate
SMILESCC(=O)OC=CC(=O)C1=CC2CC(=O)CC[C@]2(C)C2=CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@H]12
InChIInChI=1S/C27H32O6/c1-16(28)32-13-8-22(30)19-15-17-14-18(29)4-9-25(17,2)20-5-10-26(3)21(24(19)20)6-11-27(26)12-7-23(31)33-27/h5,8,13,15,17,21,24H,4,6-7,9-12,14H2,1-3H3/t17?,21-,24+,25-,26-,27+/m0/s1
InChIKeyZYGIEBPUTRJJBZ-DFGWHRQPSA-N
XLogP4.39
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [3-[(8S,10S,13S,14S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,4,5,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl]-3-oxoprop-1-enyl] acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[(8S,10S,13S,14S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,4,5,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl]-3-oxoprop-1-enyl] acetate?
The IUPAC name of [3-[(8S,10S,13S,14S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,4,5,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl]-3-oxoprop-1-enyl] acetate (CID 90761382) is [3-[(8S,10S,13S,14S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,4,5,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl]-3-oxoprop-1-enyl] acetate.
What is the SMILES notation for [3-[(8S,10S,13S,14S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,4,5,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl]-3-oxoprop-1-enyl] acetate?
The canonical SMILES for [3-[(8S,10S,13S,14S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,4,5,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl]-3-oxoprop-1-enyl] acetate is CC(=O)OC=CC(=O)C1=CC2CC(=O)CC[C@]2(C)C2=CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@H]12.
What is the InChIKey of [3-[(8S,10S,13S,14S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,4,5,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl]-3-oxoprop-1-enyl] acetate?
The InChIKey is ZYGIEBPUTRJJBZ-DFGWHRQPSA-N. The full InChI is InChI=1S/C27H32O6/c1-16(28)32-13-8-22(30)19-15-17-14-18(29)4-9-25(17,2)20-5-10-26(3)21(24(19)20)6-11-27(26)12-7-23(31)33-27/h5,8,13,15,17,21,24H,4,6-7,9-12,14H2,1-3H3/t17?,21-,24+,25-,26-,27+/m0/s1.
What are the key properties of [3-[(8S,10S,13S,14S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,4,5,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl]-3-oxoprop-1-enyl] acetate?
[3-[(8S,10S,13S,14S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,4,5,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl]-3-oxoprop-1-enyl] acetate has a molecular weight of 452.55 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(8S,10S,13S,14S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,4,5,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl]-3-oxoprop-1-enyl] acetate is sourced from PubChem (CID 90761382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).