(7R,8S,10S,13S,14S,17R)-10,13-dimethyl-7-prop-2-enylspiro[2,4,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione

C25H32O3 — CID 91532835

About (7R,8S,10S,13S,14S,17R)-10,13-dimethyl-7-prop-2-enylspiro[2,4,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione

(7R,8S,10S,13S,14S,17R)-10,13-dimethyl-7-prop-2-enylspiro[2,4,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione (PubChem CID 91532835) has the molecular formula C25H32O3 and a molecular weight of 380.53 g/mol. Its IUPAC name is (7R,8S,10S,13S,14S,17R)-10,13-dimethyl-7-prop-2-enylspiro[2,4,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione.

Molecular Properties

• Compound Name: (7R,8S,10S,13S,14S,17R)-10,13-dimethyl-7-prop-2-enylspiro[2,4,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
• PubChem CID: 91532835
• Molecular Formula: C25H32O3
• Molecular Weight: 380.53 g/mol
• Exact Mass: 380.24
• IUPAC Name: (7R,8S,10S,13S,14S,17R)-10,13-dimethyl-7-prop-2-enylspiro[2,4,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
• SMILES: C=CC[C@@H]1C=C2CC(=O)CC[C@]2(C)C2=CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@@H]21
• InChI: InChI=1S/C25H32O3/c1-4-5-16-14-17-15-18(26)6-10-23(17,2)19-7-11-24(3)20(22(16)19)8-12-25(24)13-9-21(27)28-25/h4,7,14,16,20,22H,1,5-6,8-13,15H2,2-3H3/t16-,20+,22-,23+,24+,25-/m1/s1
• InChIKey: JKSVKPKVSOZGED-XBXYFAPFSA-N
• XLogP: 5.32
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	380.53
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7R,8S,10S,13S,14S,17R)-10,13-dimethyl-7-prop-2-enylspiro[2,4,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione?

The IUPAC name of (7R,8S,10S,13S,14S,17R)-10,13-dimethyl-7-prop-2-enylspiro[2,4,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione (CID 91532835) is (7R,8S,10S,13S,14S,17R)-10,13-dimethyl-7-prop-2-enylspiro[2,4,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione.

What is the SMILES notation for (7R,8S,10S,13S,14S,17R)-10,13-dimethyl-7-prop-2-enylspiro[2,4,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione?

The canonical SMILES for (7R,8S,10S,13S,14S,17R)-10,13-dimethyl-7-prop-2-enylspiro[2,4,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione is C=CC[C@@H]1C=C2CC(=O)CC[C@]2(C)C2=CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@@H]21.

What is the InChIKey of (7R,8S,10S,13S,14S,17R)-10,13-dimethyl-7-prop-2-enylspiro[2,4,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione?

The InChIKey is JKSVKPKVSOZGED-XBXYFAPFSA-N. The full InChI is InChI=1S/C25H32O3/c1-4-5-16-14-17-15-18(26)6-10-23(17,2)19-7-11-24(3)20(22(16)19)8-12-25(24)13-9-21(27)28-25/h4,7,14,16,20,22H,1,5-6,8-13,15H2,2-3H3/t16-,20+,22-,23+,24+,25-/m1/s1.

What are the key properties of (7R,8S,10S,13S,14S,17R)-10,13-dimethyl-7-prop-2-enylspiro[2,4,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione?

(7R,8S,10S,13S,14S,17R)-10,13-dimethyl-7-prop-2-enylspiro[2,4,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione has a molecular weight of 380.53 g/mol, XLogP of 5.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (7R,8S,10S,13S,14S,17R)-10,13-dimethyl-7-prop-2-enylspiro[2,4,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione is sourced from PubChem (CID 91532835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).