[(3S,8S,9S,10R,13S,14S,17S)-17-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C32H42O5 — CID 71615649

About [(3S,8S,9S,10R,13S,14S,17S)-17-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[(3S,8S,9S,10R,13S,14S,17S)-17-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 71615649) has the molecular formula C32H42O5 and a molecular weight of 506.68 g/mol. Its IUPAC name is [(3S,8S,9S,10R,13S,14S,17S)-17-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

• Compound Name: [(3S,8S,9S,10R,13S,14S,17S)-17-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• PubChem CID: 71615649
• Molecular Formula: C32H42O5
• Molecular Weight: 506.68 g/mol
• Exact Mass: 506.30
• IUPAC Name: [(3S,8S,9S,10R,13S,14S,17S)-17-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• SMILES: COc1ccc(/C=C/C(=O)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@]23C)c(OC)c1
• InChI: InChI=1S/C32H42O5/c1-20(33)37-24-14-16-31(2)22(18-24)8-10-25-26-11-12-28(32(26,3)17-15-27(25)31)29(34)13-7-21-6-9-23(35-4)19-30(21)36-5/h6-9,13,19,24-28H,10-12,14-18H2,1-5H3/b13-7+/t24-,25-,26-,27-,28+,31-,32-/m0/s1
• InChIKey: VJYFXIJAWUXSRC-VJIHWLDESA-N
• XLogP: 6.80
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.68
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 [(3S,8S,9S,10R,13S,14S,17S)-17-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

The IUPAC name of [(3S,8S,9S,10R,13S,14S,17S)-17-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 71615649) is [(3S,8S,9S,10R,13S,14S,17S)-17-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

What is the SMILES notation for [(3S,8S,9S,10R,13S,14S,17S)-17-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

The canonical SMILES for [(3S,8S,9S,10R,13S,14S,17S)-17-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is COc1ccc(/C=C/C(=O)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@]23C)c(OC)c1.

What is the InChIKey of [(3S,8S,9S,10R,13S,14S,17S)-17-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

The InChIKey is VJYFXIJAWUXSRC-VJIHWLDESA-N. The full InChI is InChI=1S/C32H42O5/c1-20(33)37-24-14-16-31(2)22(18-24)8-10-25-26-11-12-28(32(26,3)17-15-27(25)31)29(34)13-7-21-6-9-23(35-4)19-30(21)36-5/h6-9,13,19,24-28H,10-12,14-18H2,1-5H3/b13-7+/t24-,25-,26-,27-,28+,31-,32-/m0/s1.

What are the key properties of [(3S,8S,9S,10R,13S,14S,17S)-17-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

[(3S,8S,9S,10R,13S,14S,17S)-17-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 506.68 g/mol, XLogP of 6.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8S,9S,10R,13S,14S,17S)-17-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 71615649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).