1-[5,8,14,17-tetrahydroxy-3-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-10,13-dimethyl-12-(3-phenylprop-2-enoyloxy)-2,3,4,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl benzoate

C44H56O12 — CID 163040518

About 1-[5,8,14,17-tetrahydroxy-3-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-10,13-dimethyl-12-(3-phenylprop-2-enoyloxy)-2,3,4,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl benzoate

1-[5,8,14,17-tetrahydroxy-3-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-10,13-dimethyl-12-(3-phenylprop-2-enoyloxy)-2,3,4,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl benzoate (PubChem CID 163040518) has the molecular formula C44H56O12 and a molecular weight of 776.92 g/mol. Its IUPAC name is 1-[5,8,14,17-tetrahydroxy-3-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-10,13-dimethyl-12-(3-phenylprop-2-enoyloxy)-2,3,4,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl benzoate.

Molecular Properties

• Compound Name: 1-[5,8,14,17-tetrahydroxy-3-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-10,13-dimethyl-12-(3-phenylprop-2-enoyloxy)-2,3,4,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl benzoate
• PubChem CID: 163040518
• Molecular Formula: C44H56O12
• Molecular Weight: 776.92 g/mol
• Exact Mass: 776.38
• IUPAC Name: 1-[5,8,14,17-tetrahydroxy-3-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-10,13-dimethyl-12-(3-phenylprop-2-enoyloxy)-2,3,4,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl benzoate
• SMILES: COC1CC(OC2CCC3(C)C4CC(OC(=O)C=Cc5ccccc5)C5(C)C(O)(C(C)OC(=O)c6ccccc6)CCC5(O)C4(O)C=CC3(O)C2)OC(C)C1O
• InChI: InChI=1S/C44H56O12/c1-27-37(46)32(52-5)24-36(53-27)55-31-18-19-39(3)33-25-34(56-35(45)17-16-29-12-8-6-9-13-29)40(4)42(49,28(2)54-38(47)30-14-10-7-11-15-30)22-23-44(40,51)43(33,50)21-20-41(39,48)26-31/h6-17,20-21,27-28,31-34,36-37,46,48-51H,18-19,22-26H2,1-5H3
• InChIKey: QWGOWLJYKMBFON-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 181.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.92
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	5
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 1-[5,8,14,17-tetrahydroxy-3-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-10,13-dimethyl-12-(3-phenylprop-2-enoyloxy)-2,3,4,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl benzoate?

The IUPAC name of 1-[5,8,14,17-tetrahydroxy-3-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-10,13-dimethyl-12-(3-phenylprop-2-enoyloxy)-2,3,4,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl benzoate (CID 163040518) is 1-[5,8,14,17-tetrahydroxy-3-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-10,13-dimethyl-12-(3-phenylprop-2-enoyloxy)-2,3,4,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl benzoate.

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

The canonical SMILES for 1-[5,8,14,17-tetrahydroxy-3-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-10,13-dimethyl-12-(3-phenylprop-2-enoyloxy)-2,3,4,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl benzoate is COC1CC(OC2CCC3(C)C4CC(OC(=O)C=Cc5ccccc5)C5(C)C(O)(C(C)OC(=O)c6ccccc6)CCC5(O)C4(O)C=CC3(O)C2)OC(C)C1O.

What is the InChIKey of 1-[5,8,14,17-tetrahydroxy-3-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-10,13-dimethyl-12-(3-phenylprop-2-enoyloxy)-2,3,4,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl benzoate?

The InChIKey is QWGOWLJYKMBFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H56O12/c1-27-37(46)32(52-5)24-36(53-27)55-31-18-19-39(3)33-25-34(56-35(45)17-16-29-12-8-6-9-13-29)40(4)42(49,28(2)54-38(47)30-14-10-7-11-15-30)22-23-44(40,51)43(33,50)21-20-41(39,48)26-31/h6-17,20-21,27-28,31-34,36-37,46,48-51H,18-19,22-26H2,1-5H3.

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

1-[5,8,14,17-tetrahydroxy-3-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-10,13-dimethyl-12-(3-phenylprop-2-enoyloxy)-2,3,4,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl benzoate has a molecular weight of 776.92 g/mol, XLogP of 4.26, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5,8,14,17-tetrahydroxy-3-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-10,13-dimethyl-12-(3-phenylprop-2-enoyloxy)-2,3,4,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl benzoate is sourced from PubChem (CID 163040518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).