[17-acetyl-8,14-dihydroxy-3-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] 3-phenylprop-2-enoate

C43H60O12 — CID 74429334

About [17-acetyl-8,14-dihydroxy-3-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] 3-phenylprop-2-enoate

[17-acetyl-8,14-dihydroxy-3-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] 3-phenylprop-2-enoate (PubChem CID 74429334) has the molecular formula C43H60O12 and a molecular weight of 768.94 g/mol. Its IUPAC name is [17-acetyl-8,14-dihydroxy-3-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] 3-phenylprop-2-enoate.

Molecular Properties

• Compound Name: [17-acetyl-8,14-dihydroxy-3-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] 3-phenylprop-2-enoate
• PubChem CID: 74429334
• Molecular Formula: C43H60O12
• Molecular Weight: 768.94 g/mol
• Exact Mass: 768.41
• IUPAC Name: [17-acetyl-8,14-dihydroxy-3-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] 3-phenylprop-2-enoate
• SMILES: COC1CC(OC2C(O)CC(OC3CCC4(C)C(=CCC5(O)C4CC(OC(=O)C=Cc4ccccc4)C4(C)C(C(C)=O)CCC54O)C3)OC2C)OC(C)C1O
• InChI: InChI=1S/C43H60O12/c1-24(44)30-16-19-43(49)41(30,5)34(54-35(46)13-12-27-10-8-7-9-11-27)23-33-40(4)17-15-29(20-28(40)14-18-42(33,43)48)53-36-21-31(45)39(26(3)52-36)55-37-22-32(50-6)38(47)25(2)51-37/h7-14,25-26,29-34,36-39,45,47-49H,15-23H2,1-6H3
• InChIKey: VWPSQFPELXPXNA-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 170.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.94
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [17-acetyl-8,14-dihydroxy-3-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] 3-phenylprop-2-enoate?

The IUPAC name of [17-acetyl-8,14-dihydroxy-3-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] 3-phenylprop-2-enoate (CID 74429334) is [17-acetyl-8,14-dihydroxy-3-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] 3-phenylprop-2-enoate.

What is the SMILES notation for [17-acetyl-8,14-dihydroxy-3-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] 3-phenylprop-2-enoate?

The canonical SMILES for [17-acetyl-8,14-dihydroxy-3-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] 3-phenylprop-2-enoate is COC1CC(OC2C(O)CC(OC3CCC4(C)C(=CCC5(O)C4CC(OC(=O)C=Cc4ccccc4)C4(C)C(C(C)=O)CCC54O)C3)OC2C)OC(C)C1O.

What is the InChIKey of [17-acetyl-8,14-dihydroxy-3-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] 3-phenylprop-2-enoate?

The InChIKey is VWPSQFPELXPXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H60O12/c1-24(44)30-16-19-43(49)41(30,5)34(54-35(46)13-12-27-10-8-7-9-11-27)23-33-40(4)17-15-29(20-28(40)14-18-42(33,43)48)53-36-21-31(45)39(26(3)52-36)55-37-22-32(50-6)38(47)25(2)51-37/h7-14,25-26,29-34,36-39,45,47-49H,15-23H2,1-6H3.

What are the key properties of [17-acetyl-8,14-dihydroxy-3-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] 3-phenylprop-2-enoate?

[17-acetyl-8,14-dihydroxy-3-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] 3-phenylprop-2-enoate has a molecular weight of 768.94 g/mol, XLogP of 4.40, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [17-acetyl-8,14-dihydroxy-3-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] 3-phenylprop-2-enoate is sourced from PubChem (CID 74429334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).