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

C41H64O13 — CID 162915841

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

[17-acetyl-8,14,17-trihydroxy-3-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 3,4-dimethylpent-2-enoate (PubChem CID 162915841) has the molecular formula C41H64O13 and a molecular weight of 764.95 g/mol. Its IUPAC name is [17-acetyl-8,14,17-trihydroxy-3-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 3,4-dimethylpent-2-enoate.

Molecular Properties

• Compound Name: [17-acetyl-8,14,17-trihydroxy-3-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 3,4-dimethylpent-2-enoate
• PubChem CID: 162915841
• Molecular Formula: C41H64O13
• Molecular Weight: 764.95 g/mol
• Exact Mass: 764.43
• IUPAC Name: [17-acetyl-8,14,17-trihydroxy-3-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 3,4-dimethylpent-2-enoate
• SMILES: COC1CC(OC2C(O)CC(OC3CCC4(C)C(=CCC5(O)C4CC(OC(=O)C=C(C)C(C)C)C4(C)C(O)(C(C)=O)CCC54O)C3)OC2C)OC(C)C1O
• InChI: InChI=1S/C41H64O13/c1-21(2)22(3)16-32(44)53-31-20-30-37(7)12-11-27(17-26(37)10-13-40(30,47)41(48)15-14-39(46,25(6)42)38(31,41)8)52-33-18-28(43)36(24(5)51-33)54-34-19-29(49-9)35(45)23(4)50-34/h10,16,21,23-24,27-31,33-36,43,45-48H,11-15,17-20H2,1-9H3
• InChIKey: MLLPVUCVZHUKDX-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 190.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.95
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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-8,14,17-trihydroxy-3-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 3,4-dimethylpent-2-enoate?

The IUPAC name of [17-acetyl-8,14,17-trihydroxy-3-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 3,4-dimethylpent-2-enoate (CID 162915841) is [17-acetyl-8,14,17-trihydroxy-3-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 3,4-dimethylpent-2-enoate.

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

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

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

The InChIKey is MLLPVUCVZHUKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H64O13/c1-21(2)22(3)16-32(44)53-31-20-30-37(7)12-11-27(17-26(37)10-13-40(30,47)41(48)15-14-39(46,25(6)42)38(31,41)8)52-33-18-28(43)36(24(5)51-33)54-34-19-29(49-9)35(45)23(4)50-34/h10,16,21,23-24,27-31,33-36,43,45-48H,11-15,17-20H2,1-9H3.

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

[17-acetyl-8,14,17-trihydroxy-3-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 3,4-dimethylpent-2-enoate has a molecular weight of 764.95 g/mol, XLogP of 3.40, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [17-acetyl-8,14,17-trihydroxy-3-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 3,4-dimethylpent-2-enoate is sourced from PubChem (CID 162915841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).