[1,3-diacetyloxy-4,4,8,10,13-pentamethyl-17-(5-oxo-6-propan-2-ylideneoxan-3-yl)-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate

C36H52O8 — CID 163075128

About [1,3-diacetyloxy-4,4,8,10,13-pentamethyl-17-(5-oxo-6-propan-2-ylideneoxan-3-yl)-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate

[1,3-diacetyloxy-4,4,8,10,13-pentamethyl-17-(5-oxo-6-propan-2-ylideneoxan-3-yl)-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate (PubChem CID 163075128) has the molecular formula C36H52O8 and a molecular weight of 612.80 g/mol. Its IUPAC name is [1,3-diacetyloxy-4,4,8,10,13-pentamethyl-17-(5-oxo-6-propan-2-ylideneoxan-3-yl)-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate.

Molecular Properties

• Compound Name: [1,3-diacetyloxy-4,4,8,10,13-pentamethyl-17-(5-oxo-6-propan-2-ylideneoxan-3-yl)-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate
• PubChem CID: 163075128
• Molecular Formula: C36H52O8
• Molecular Weight: 612.80 g/mol
• Exact Mass: 612.37
• IUPAC Name: [1,3-diacetyloxy-4,4,8,10,13-pentamethyl-17-(5-oxo-6-propan-2-ylideneoxan-3-yl)-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate
• SMILES: CC(=O)OC1CC(OC(C)=O)C2(C)C(CC(OC(C)=O)C3(C)C4=CCC(C5COC(=C(C)C)C(=O)C5)C4(C)CCC32)C1(C)C
• InChI: InChI=1S/C36H52O8/c1-19(2)32-25(40)15-23(18-41-32)24-11-12-26-34(24,8)14-13-27-35(26,9)30(43-21(4)38)16-28-33(6,7)29(42-20(3)37)17-31(36(27,28)10)44-22(5)39/h12,23-24,27-31H,11,13-18H2,1-10H3
• InChIKey: WLPYBUIVWFMEMI-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 105.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.80
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1,3-diacetyloxy-4,4,8,10,13-pentamethyl-17-(5-oxo-6-propan-2-ylideneoxan-3-yl)-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate?

The IUPAC name of [1,3-diacetyloxy-4,4,8,10,13-pentamethyl-17-(5-oxo-6-propan-2-ylideneoxan-3-yl)-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate (CID 163075128) is [1,3-diacetyloxy-4,4,8,10,13-pentamethyl-17-(5-oxo-6-propan-2-ylideneoxan-3-yl)-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate.

What is the SMILES notation for [1,3-diacetyloxy-4,4,8,10,13-pentamethyl-17-(5-oxo-6-propan-2-ylideneoxan-3-yl)-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate?

The canonical SMILES for [1,3-diacetyloxy-4,4,8,10,13-pentamethyl-17-(5-oxo-6-propan-2-ylideneoxan-3-yl)-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate is CC(=O)OC1CC(OC(C)=O)C2(C)C(CC(OC(C)=O)C3(C)C4=CCC(C5COC(=C(C)C)C(=O)C5)C4(C)CCC32)C1(C)C.

What is the InChIKey of [1,3-diacetyloxy-4,4,8,10,13-pentamethyl-17-(5-oxo-6-propan-2-ylideneoxan-3-yl)-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate?

The InChIKey is WLPYBUIVWFMEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52O8/c1-19(2)32-25(40)15-23(18-41-32)24-11-12-26-34(24,8)14-13-27-35(26,9)30(43-21(4)38)16-28-33(6,7)29(42-20(3)37)17-31(36(27,28)10)44-22(5)39/h12,23-24,27-31H,11,13-18H2,1-10H3.

What are the key properties of [1,3-diacetyloxy-4,4,8,10,13-pentamethyl-17-(5-oxo-6-propan-2-ylideneoxan-3-yl)-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate?

[1,3-diacetyloxy-4,4,8,10,13-pentamethyl-17-(5-oxo-6-propan-2-ylideneoxan-3-yl)-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate has a molecular weight of 612.80 g/mol, XLogP of 6.51, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1,3-diacetyloxy-4,4,8,10,13-pentamethyl-17-(5-oxo-6-propan-2-ylideneoxan-3-yl)-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate is sourced from PubChem (CID 163075128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).