(6,17-diacetyloxy-17-ethyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl) acetate

C27H42O6 — CID 71337782

About (6,17-diacetyloxy-17-ethyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl) acetate

(6,17-diacetyloxy-17-ethyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl) acetate (PubChem CID 71337782) has the molecular formula C27H42O6 and a molecular weight of 462.63 g/mol. Its IUPAC name is (6,17-diacetyloxy-17-ethyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl) acetate.

Molecular Properties

• Compound Name: (6,17-diacetyloxy-17-ethyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl) acetate
• PubChem CID: 71337782
• Molecular Formula: C27H42O6
• Molecular Weight: 462.63 g/mol
• Exact Mass: 462.30
• IUPAC Name: (6,17-diacetyloxy-17-ethyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl) acetate
• SMILES: CCC1(OC(C)=O)CCC2C3CC(OC(C)=O)C4CC(OC(C)=O)CCC4(C)C3CCC21C
• InChI: InChI=1S/C27H42O6/c1-7-27(33-18(4)30)13-10-22-20-15-24(32-17(3)29)23-14-19(31-16(2)28)8-11-25(23,5)21(20)9-12-26(22,27)6/h19-24H,7-15H2,1-6H3
• InChIKey: HPZKYKCADPJTJH-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.63
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6,17-diacetyloxy-17-ethyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl) acetate?

The IUPAC name of (6,17-diacetyloxy-17-ethyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl) acetate (CID 71337782) is (6,17-diacetyloxy-17-ethyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl) acetate.

What is the SMILES notation for (6,17-diacetyloxy-17-ethyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl) acetate?

The canonical SMILES for (6,17-diacetyloxy-17-ethyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl) acetate is CCC1(OC(C)=O)CCC2C3CC(OC(C)=O)C4CC(OC(C)=O)CCC4(C)C3CCC21C.

What is the InChIKey of (6,17-diacetyloxy-17-ethyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl) acetate?

The InChIKey is HPZKYKCADPJTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42O6/c1-7-27(33-18(4)30)13-10-22-20-15-24(32-17(3)29)23-14-19(31-16(2)28)8-11-25(23,5)21(20)9-12-26(22,27)6/h19-24H,7-15H2,1-6H3.

What are the key properties of (6,17-diacetyloxy-17-ethyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl) acetate?

(6,17-diacetyloxy-17-ethyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl) acetate has a molecular weight of 462.63 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6,17-diacetyloxy-17-ethyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl) acetate is sourced from PubChem (CID 71337782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).