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

C38H46F4O8 — CID 71595493

IUPAC[(3S,8S,10R,12R,13S,14R,17S)-17-acetyl-3-[(E)-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enoyl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate
SMILESCC(=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/c4ccc(F)c(C(F)(F)F)c4)CC3=CC[C@]12O
InChIInChI=1S/C38H46F4O8/c1-21(2)22(3)17-32(45)50-30-20-29-33(5)13-12-26(49-31(44)10-8-24-7-9-28(39)27(18-24)38(40,41)42)19-25(33)11-14-36(29,47)37(48)16-15-35(46,23(4)43)34(30,37)6/h7-11,17-18,21,26,29-30,46-48H,12-16,19-20H2,1-6H3/b10-8+,22-17+/t26-,29?,30+,33-,34+,35+,36-,37+/m0/s1
InChIKeyXKBNTPPFYRCFLJ-YCFSXTSISA-N
MW706.77 g/mol
LogP6.41
Rot. Bonds7

About [(3S,8S,10R,12R,13S,14R,17S)-17-acetyl-3-[(E)-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enoyl]oxy-8,14,17-trihydroxy-10,13-dimethyl-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-3-[(E)-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enoyl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate (PubChem CID 71595493) has the molecular formula C38H46F4O8 and a molecular weight of 706.77 g/mol. Its IUPAC name is [(3S,8S,10R,12R,13S,14R,17S)-17-acetyl-3-[(E)-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enoyl]oxy-8,14,17-trihydroxy-10,13-dimethyl-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-3-[(E)-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enoyl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate
PubChem CID71595493
Molecular FormulaC38H46F4O8
Molecular Weight706.77 g/mol
Exact Mass706.31
IUPAC Name[(3S,8S,10R,12R,13S,14R,17S)-17-acetyl-3-[(E)-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enoyl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate
SMILESCC(=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/c4ccc(F)c(C(F)(F)F)c4)CC3=CC[C@]12O
InChIInChI=1S/C38H46F4O8/c1-21(2)22(3)17-32(45)50-30-20-29-33(5)13-12-26(49-31(44)10-8-24-7-9-28(39)27(18-24)38(40,41)42)19-25(33)11-14-36(29,47)37(48)16-15-35(46,23(4)43)34(30,37)6/h7-11,17-18,21,26,29-30,46-48H,12-16,19-20H2,1-6H3/b10-8+,22-17+/t26-,29?,30+,33-,34+,35+,36-,37+/m0/s1
InChIKeyXKBNTPPFYRCFLJ-YCFSXTSISA-N
XLogP6.41
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.77
LogP ≤ 56.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,8S,10R,12R,13S,14R,17S)-17-acetyl-3-[(E)-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enoyl]oxy-8,14,17-trihydroxy-10,13-dimethyl-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-3-[(E)-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enoyl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate (CID 71595493) is [(3S,8S,10R,12R,13S,14R,17S)-17-acetyl-3-[(E)-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enoyl]oxy-8,14,17-trihydroxy-10,13-dimethyl-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-3-[(E)-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enoyl]oxy-8,14,17-trihydroxy-10,13-dimethyl-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-3-[(E)-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enoyl]oxy-8,14,17-trihydroxy-10,13-dimethyl-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/c4ccc(F)c(C(F)(F)F)c4)CC3=CC[C@]12O.
What is the InChIKey of [(3S,8S,10R,12R,13S,14R,17S)-17-acetyl-3-[(E)-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enoyl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate?
The InChIKey is XKBNTPPFYRCFLJ-YCFSXTSISA-N. The full InChI is InChI=1S/C38H46F4O8/c1-21(2)22(3)17-32(45)50-30-20-29-33(5)13-12-26(49-31(44)10-8-24-7-9-28(39)27(18-24)38(40,41)42)19-25(33)11-14-36(29,47)37(48)16-15-35(46,23(4)43)34(30,37)6/h7-11,17-18,21,26,29-30,46-48H,12-16,19-20H2,1-6H3/b10-8+,22-17+/t26-,29?,30+,33-,34+,35+,36-,37+/m0/s1.
What are the key properties of [(3S,8S,10R,12R,13S,14R,17S)-17-acetyl-3-[(E)-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enoyl]oxy-8,14,17-trihydroxy-10,13-dimethyl-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-3-[(E)-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enoyl]oxy-8,14,17-trihydroxy-10,13-dimethyl-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 706.77 g/mol, XLogP of 6.41, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8S,10R,12R,13S,14R,17S)-17-acetyl-3-[(E)-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enoyl]oxy-8,14,17-trihydroxy-10,13-dimethyl-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 71595493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).