[(3S,8S,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-10,13-dimethyl-3-[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate

C38H47F3O9 — CID 71595082

About [(3S,8S,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-10,13-dimethyl-3-[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate

[(3S,8S,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-10,13-dimethyl-3-[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate (PubChem CID 71595082) has the molecular formula C38H47F3O9 and a molecular weight of 704.78 g/mol. Its IUPAC name is [(3S,8S,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-10,13-dimethyl-3-[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate.

Molecular Properties

• Compound Name: [(3S,8S,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-10,13-dimethyl-3-[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate
• PubChem CID: 71595082
• Molecular Formula: C38H47F3O9
• Molecular Weight: 704.78 g/mol
• Exact Mass: 704.32
• IUPAC Name: [(3S,8S,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-10,13-dimethyl-3-[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate
• SMILES: CC(=O)[C@]1(O)CC[C@@]2(O)[C@]1(C)[C@H](OC(=O)/C=C(\C)C(C)C)CC1[C@@]3(C)CC[C@H](OC(=O)/C=C/c4cccc(OC(F)(F)F)c4)CC3=CC[C@]12O
• InChI: InChI=1S/C38H47F3O9/c1-22(2)23(3)18-32(44)49-30-21-29-33(5)14-13-27(48-31(43)11-10-25-8-7-9-28(19-25)50-38(39,40)41)20-26(33)12-15-36(29,46)37(47)17-16-35(45,24(4)42)34(30,37)6/h7-12,18-19,22,27,29-30,45-47H,13-17,20-21H2,1-6H3/b11-10+,23-18+/t27-,29?,30+,33-,34+,35+,36-,37+/m0/s1
• InChIKey: AFPSPSSFSBJMDP-MFMHYKCJSA-N
• XLogP: 6.15
• TPSA: 139.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.78
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-10,13-dimethyl-3-[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate?

The IUPAC name of [(3S,8S,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-10,13-dimethyl-3-[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate (CID 71595082) is [(3S,8S,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-10,13-dimethyl-3-[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate.

What is the SMILES notation for [(3S,8S,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-10,13-dimethyl-3-[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate?

The canonical SMILES for [(3S,8S,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-10,13-dimethyl-3-[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate is CC(=O)[C@]1(O)CC[C@@]2(O)[C@]1(C)[C@H](OC(=O)/C=C(\C)C(C)C)CC1[C@@]3(C)CC[C@H](OC(=O)/C=C/c4cccc(OC(F)(F)F)c4)CC3=CC[C@]12O.

What is the InChIKey of [(3S,8S,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-10,13-dimethyl-3-[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate?

The InChIKey is AFPSPSSFSBJMDP-MFMHYKCJSA-N. The full InChI is InChI=1S/C38H47F3O9/c1-22(2)23(3)18-32(44)49-30-21-29-33(5)14-13-27(48-31(43)11-10-25-8-7-9-28(19-25)50-38(39,40)41)20-26(33)12-15-36(29,46)37(47)17-16-35(45,24(4)42)34(30,37)6/h7-12,18-19,22,27,29-30,45-47H,13-17,20-21H2,1-6H3/b11-10+,23-18+/t27-,29?,30+,33-,34+,35+,36-,37+/m0/s1.

What are the key properties of [(3S,8S,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-10,13-dimethyl-3-[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate?

[(3S,8S,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-10,13-dimethyl-3-[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate has a molecular weight of 704.78 g/mol, XLogP of 6.15, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8S,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-10,13-dimethyl-3-[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate is sourced from PubChem (CID 71595082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).