[(8S,9S,10S,13S,14S,17R)-13-ethyl-9-methyl-3-oxo-17-propa-1,2-dienyl-2,6,7,8,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate

C25H34O3 — CID 88833991

About [(8S,9S,10S,13S,14S,17R)-13-ethyl-9-methyl-3-oxo-17-propa-1,2-dienyl-2,6,7,8,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate

[(8S,9S,10S,13S,14S,17R)-13-ethyl-9-methyl-3-oxo-17-propa-1,2-dienyl-2,6,7,8,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 88833991) has the molecular formula C25H34O3 and a molecular weight of 382.54 g/mol. Its IUPAC name is [(8S,9S,10S,13S,14S,17R)-13-ethyl-9-methyl-3-oxo-17-propa-1,2-dienyl-2,6,7,8,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

• Compound Name: [(8S,9S,10S,13S,14S,17R)-13-ethyl-9-methyl-3-oxo-17-propa-1,2-dienyl-2,6,7,8,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
• PubChem CID: 88833991
• Molecular Formula: C25H34O3
• Molecular Weight: 382.54 g/mol
• Exact Mass: 382.25
• IUPAC Name: [(8S,9S,10S,13S,14S,17R)-13-ethyl-9-methyl-3-oxo-17-propa-1,2-dienyl-2,6,7,8,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
• SMILES: C=C=C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@@]3(C)CC[C@@]21CC
• InChI: InChI=1S/C25H34O3/c1-5-12-25(28-17(3)26)13-11-22-21-9-7-18-16-19(27)8-10-20(18)23(21,4)14-15-24(22,25)6-2/h12,16,20-22H,1,6-11,13-15H2,2-4H3/t20-,21-,22-,23+,24-,25-/m0/s1
• InChIKey: WLCNCROVZASTLA-YDUAIELLSA-N
• XLogP: 5.55
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	382.54
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,10S,13S,14S,17R)-13-ethyl-9-methyl-3-oxo-17-propa-1,2-dienyl-2,6,7,8,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?

The IUPAC name of [(8S,9S,10S,13S,14S,17R)-13-ethyl-9-methyl-3-oxo-17-propa-1,2-dienyl-2,6,7,8,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate (CID 88833991) is [(8S,9S,10S,13S,14S,17R)-13-ethyl-9-methyl-3-oxo-17-propa-1,2-dienyl-2,6,7,8,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate.

What is the SMILES notation for [(8S,9S,10S,13S,14S,17R)-13-ethyl-9-methyl-3-oxo-17-propa-1,2-dienyl-2,6,7,8,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?

The canonical SMILES for [(8S,9S,10S,13S,14S,17R)-13-ethyl-9-methyl-3-oxo-17-propa-1,2-dienyl-2,6,7,8,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate is C=C=C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@@]3(C)CC[C@@]21CC.

What is the InChIKey of [(8S,9S,10S,13S,14S,17R)-13-ethyl-9-methyl-3-oxo-17-propa-1,2-dienyl-2,6,7,8,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?

The InChIKey is WLCNCROVZASTLA-YDUAIELLSA-N. The full InChI is InChI=1S/C25H34O3/c1-5-12-25(28-17(3)26)13-11-22-21-9-7-18-16-19(27)8-10-20(18)23(21,4)14-15-24(22,25)6-2/h12,16,20-22H,1,6-11,13-15H2,2-4H3/t20-,21-,22-,23+,24-,25-/m0/s1.

What are the key properties of [(8S,9S,10S,13S,14S,17R)-13-ethyl-9-methyl-3-oxo-17-propa-1,2-dienyl-2,6,7,8,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?

[(8S,9S,10S,13S,14S,17R)-13-ethyl-9-methyl-3-oxo-17-propa-1,2-dienyl-2,6,7,8,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 382.54 g/mol, XLogP of 5.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(8S,9S,10S,13S,14S,17R)-13-ethyl-9-methyl-3-oxo-17-propa-1,2-dienyl-2,6,7,8,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 88833991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).