1-(12-acetyloxy-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl 3-phenylprop-2-enoate

C32H44O7 — CID 162896962

About 1-(12-acetyloxy-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl 3-phenylprop-2-enoate

1-(12-acetyloxy-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl 3-phenylprop-2-enoate (PubChem CID 162896962) has the molecular formula C32H44O7 and a molecular weight of 540.70 g/mol. Its IUPAC name is 1-(12-acetyloxy-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl 3-phenylprop-2-enoate.

Molecular Properties

• Compound Name: 1-(12-acetyloxy-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl 3-phenylprop-2-enoate
• PubChem CID: 162896962
• Molecular Formula: C32H44O7
• Molecular Weight: 540.70 g/mol
• Exact Mass: 540.31
• IUPAC Name: 1-(12-acetyloxy-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl 3-phenylprop-2-enoate
• SMILES: CC(=O)OC1CC2C(CCC3CC(O)CCC32C)C2(O)CCC(O)(C(C)OC(=O)C=Cc3ccccc3)C12C
• InChI: InChI=1S/C32H44O7/c1-20(38-28(35)13-10-22-8-6-5-7-9-22)31(36)16-17-32(37)25-12-11-23-18-24(34)14-15-29(23,3)26(25)19-27(30(31,32)4)39-21(2)33/h5-10,13,20,23-27,34,36-37H,11-12,14-19H2,1-4H3
• InChIKey: YJLCUOVXDGQBIT-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 113.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.70
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(12-acetyloxy-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl 3-phenylprop-2-enoate?

The IUPAC name of 1-(12-acetyloxy-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl 3-phenylprop-2-enoate (CID 162896962) is 1-(12-acetyloxy-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl 3-phenylprop-2-enoate.

What is the SMILES notation for 1-(12-acetyloxy-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl 3-phenylprop-2-enoate?

The canonical SMILES for 1-(12-acetyloxy-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl 3-phenylprop-2-enoate is CC(=O)OC1CC2C(CCC3CC(O)CCC32C)C2(O)CCC(O)(C(C)OC(=O)C=Cc3ccccc3)C12C.

What is the InChIKey of 1-(12-acetyloxy-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl 3-phenylprop-2-enoate?

The InChIKey is YJLCUOVXDGQBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44O7/c1-20(38-28(35)13-10-22-8-6-5-7-9-22)31(36)16-17-32(37)25-12-11-23-18-24(34)14-15-29(23,3)26(25)19-27(30(31,32)4)39-21(2)33/h5-10,13,20,23-27,34,36-37H,11-12,14-19H2,1-4H3.

What are the key properties of 1-(12-acetyloxy-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl 3-phenylprop-2-enoate?

1-(12-acetyloxy-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl 3-phenylprop-2-enoate has a molecular weight of 540.70 g/mol, XLogP of 4.42, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(12-acetyloxy-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl 3-phenylprop-2-enoate is sourced from PubChem (CID 162896962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).