[(3S,10R,13S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-cyclopentylbutanoate

C28H40O4 — CID 10114181

About [(3S,10R,13S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-cyclopentylbutanoate

[(3S,10R,13S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-cyclopentylbutanoate (PubChem CID 10114181) has the molecular formula C28H40O4 and a molecular weight of 440.62 g/mol. Its IUPAC name is [(3S,10R,13S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-cyclopentylbutanoate.

Molecular Properties

• Compound Name: [(3S,10R,13S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-cyclopentylbutanoate
• PubChem CID: 10114181
• Molecular Formula: C28H40O4
• Molecular Weight: 440.62 g/mol
• Exact Mass: 440.29
• IUPAC Name: [(3S,10R,13S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-cyclopentylbutanoate
• SMILES: C[C@]12CC[C@H](OC(=O)CCCC3CCCC3)CC1=CC(=O)C1C2CC[C@]2(C)C(=O)CCC12
• InChI: InChI=1S/C28H40O4/c1-27-14-12-20(32-25(31)9-5-8-18-6-3-4-7-18)16-19(27)17-23(29)26-21-10-11-24(30)28(21,2)15-13-22(26)27/h17-18,20-22,26H,3-16H2,1-2H3/t20-,21?,22?,26?,27-,28-/m0/s1
• InChIKey: ABUYGHNUCVLAHJ-GSYORLGFSA-N
• XLogP: 5.97
• TPSA: 60.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.62
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(3S,10R,13S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-cyclopentylbutanoate?

The IUPAC name of [(3S,10R,13S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-cyclopentylbutanoate (CID 10114181) is [(3S,10R,13S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-cyclopentylbutanoate.

What is the SMILES notation for [(3S,10R,13S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-cyclopentylbutanoate?

The canonical SMILES for [(3S,10R,13S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-cyclopentylbutanoate is C[C@]12CC[C@H](OC(=O)CCCC3CCCC3)CC1=CC(=O)C1C2CC[C@]2(C)C(=O)CCC12.

What is the InChIKey of [(3S,10R,13S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-cyclopentylbutanoate?

The InChIKey is ABUYGHNUCVLAHJ-GSYORLGFSA-N. The full InChI is InChI=1S/C28H40O4/c1-27-14-12-20(32-25(31)9-5-8-18-6-3-4-7-18)16-19(27)17-23(29)26-21-10-11-24(30)28(21,2)15-13-22(26)27/h17-18,20-22,26H,3-16H2,1-2H3/t20-,21?,22?,26?,27-,28-/m0/s1.

What are the key properties of [(3S,10R,13S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-cyclopentylbutanoate?

[(3S,10R,13S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-cyclopentylbutanoate has a molecular weight of 440.62 g/mol, XLogP of 5.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,10R,13S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-cyclopentylbutanoate is sourced from PubChem (CID 10114181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).