[10,13,14-trimethyl-17-(5-propan-2-ylhept-5-en-2-yl)-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

C32H52O2 — CID 85284700

About [10,13,14-trimethyl-17-(5-propan-2-ylhept-5-en-2-yl)-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

[10,13,14-trimethyl-17-(5-propan-2-ylhept-5-en-2-yl)-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 85284700) has the molecular formula C32H52O2 and a molecular weight of 468.77 g/mol. Its IUPAC name is [10,13,14-trimethyl-17-(5-propan-2-ylhept-5-en-2-yl)-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

• Compound Name: [10,13,14-trimethyl-17-(5-propan-2-ylhept-5-en-2-yl)-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
• PubChem CID: 85284700
• Molecular Formula: C32H52O2
• Molecular Weight: 468.77 g/mol
• Exact Mass: 468.40
• IUPAC Name: [10,13,14-trimethyl-17-(5-propan-2-ylhept-5-en-2-yl)-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
• SMILES: CC=C(CCC(C)C1CCC2(C)C3=CCC4CC(OC(C)=O)CCC4(C)C3CCC12C)C(C)C
• InChI: InChI=1S/C32H52O2/c1-9-24(21(2)3)11-10-22(4)27-15-18-32(8)29-13-12-25-20-26(34-23(5)33)14-17-30(25,6)28(29)16-19-31(27,32)7/h9,13,21-22,25-28H,10-12,14-20H2,1-8H3
• InChIKey: UKBUAVLRSUYDBZ-UHFFFAOYSA-N
• XLogP: 8.91
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.77
LogP ≤ 5	8.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [10,13,14-trimethyl-17-(5-propan-2-ylhept-5-en-2-yl)-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?

The IUPAC name of [10,13,14-trimethyl-17-(5-propan-2-ylhept-5-en-2-yl)-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 85284700) is [10,13,14-trimethyl-17-(5-propan-2-ylhept-5-en-2-yl)-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate.

What is the SMILES notation for [10,13,14-trimethyl-17-(5-propan-2-ylhept-5-en-2-yl)-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?

The canonical SMILES for [10,13,14-trimethyl-17-(5-propan-2-ylhept-5-en-2-yl)-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate is CC=C(CCC(C)C1CCC2(C)C3=CCC4CC(OC(C)=O)CCC4(C)C3CCC12C)C(C)C.

What is the InChIKey of [10,13,14-trimethyl-17-(5-propan-2-ylhept-5-en-2-yl)-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?

The InChIKey is UKBUAVLRSUYDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52O2/c1-9-24(21(2)3)11-10-22(4)27-15-18-32(8)29-13-12-25-20-26(34-23(5)33)14-17-30(25,6)28(29)16-19-31(27,32)7/h9,13,21-22,25-28H,10-12,14-20H2,1-8H3.

What are the key properties of [10,13,14-trimethyl-17-(5-propan-2-ylhept-5-en-2-yl)-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?

[10,13,14-trimethyl-17-(5-propan-2-ylhept-5-en-2-yl)-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 468.77 g/mol, XLogP of 8.91, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [10,13,14-trimethyl-17-(5-propan-2-ylhept-5-en-2-yl)-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 85284700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).