(3R,5S)-5-[(2R)-2-[(1R,3aS,4Z,7aR)-4-[(2E)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-hydroxy-3-methyl-1-(2-phenylethyl)pyrrolidin-2-one

C35H49NO4 — CID 122705786

IUPAC(3R,5S)-5-[(2R)-2-[(1R,3aS,4Z,7aR)-4-[(2E)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-hydroxy-3-methyl-1-(2-phenylethyl)pyrrolidin-2-one
SMILESC=C1/C(=C/C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@H]4C[C@@](C)(O)C(=O)N4CCc4ccccc4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C35H49NO4/c1-23(19-28-22-35(4,40)33(39)36(28)18-16-25-9-6-5-7-10-25)30-14-15-31-26(11-8-17-34(30,31)3)12-13-27-20-29(37)21-32(38)24(27)2/h5-7,9-10,12-13,23,28-32,37-38,40H,2,8,11,14-22H2,1,3-4H3/b26-12-,27-13+/t23-,28+,29-,30-,31+,32+,34-,35-/m1/s1
InChIKeyKMTLDHCLGFVLKS-YMDIQGDRSA-N
MW547.78 g/mol
LogP5.75
Rot. Bonds7

About (3R,5S)-5-[(2R)-2-[(1R,3aS,4Z,7aR)-4-[(2E)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-hydroxy-3-methyl-1-(2-phenylethyl)pyrrolidin-2-one

(3R,5S)-5-[(2R)-2-[(1R,3aS,4Z,7aR)-4-[(2E)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-hydroxy-3-methyl-1-(2-phenylethyl)pyrrolidin-2-one (PubChem CID 122705786) has the molecular formula C35H49NO4 and a molecular weight of 547.78 g/mol. Its IUPAC name is (3R,5S)-5-[(2R)-2-[(1R,3aS,4Z,7aR)-4-[(2E)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-hydroxy-3-methyl-1-(2-phenylethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3R,5S)-5-[(2R)-2-[(1R,3aS,4Z,7aR)-4-[(2E)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-hydroxy-3-methyl-1-(2-phenylethyl)pyrrolidin-2-one
PubChem CID122705786
Molecular FormulaC35H49NO4
Molecular Weight547.78 g/mol
Exact Mass547.37
IUPAC Name(3R,5S)-5-[(2R)-2-[(1R,3aS,4Z,7aR)-4-[(2E)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-hydroxy-3-methyl-1-(2-phenylethyl)pyrrolidin-2-one
SMILESC=C1/C(=C/C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@H]4C[C@@](C)(O)C(=O)N4CCc4ccccc4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C35H49NO4/c1-23(19-28-22-35(4,40)33(39)36(28)18-16-25-9-6-5-7-10-25)30-14-15-31-26(11-8-17-34(30,31)3)12-13-27-20-29(37)21-32(38)24(27)2/h5-7,9-10,12-13,23,28-32,37-38,40H,2,8,11,14-22H2,1,3-4H3/b26-12-,27-13+/t23-,28+,29-,30-,31+,32+,34-,35-/m1/s1
InChIKeyKMTLDHCLGFVLKS-YMDIQGDRSA-N
XLogP5.75
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.78
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3R,5S)-5-[(2R)-2-[(1R,3aS,4Z,7aR)-4-[(2E)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-hydroxy-3-methyl-1-(2-phenylethyl)pyrrolidin-2-one with MolForge

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Related Compounds

(3S,5S)-5-[(2R)-2-[(1R,3aS,4Z,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-hydroxy-3-methyl-1-(3-phenylpropyl)pyrrolidin-2-one
CID 177442907
(3R,5S)-5-[(2R)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-hydroxy-1-(2-phenylethyl)-3-propylpyrrolidin-2-one
CID 25232144
(3S,5S)-5-[(2R)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-1-[3-(3,5-dimethoxyphenyl)propyl]-3-hydroxy-3-methylpyrrolidin-2-one
CID 44578189
(3R,5R)-5-[(2R)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-1-[3-[3,5-bis(trifluoromethyl)phenyl]propyl]-3-hydroxy-3-methylpyrrolidin-2-one
CID 44578202
5-[[(3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]methyl]-3-hydroxy-3-methyl-1-(3-phenylpropyl)pyrrolidin-2-one
CID 89191920
(3R,5S)-5-[(2R)-2-[(1R,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-hydroxy-3-methyloxan-2-one
CID 91396654
(7R)-7-[(4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methyl-2-phenyloctan-3-one
CID 11511738
trans-(1S,3R)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 171318196
trans-(1R,3S,5Z)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 156599249
(4S,5S)-5-[(2R)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-1-[(3,5-dimethoxyphenyl)methyl]-4-hydroxy-4-methylpyrrolidin-2-one
CID 25195269
trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aR)-1-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 76900454
cis-(1S,3S)-5-[2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 171156750

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-[(2R)-2-[(1R,3aS,4Z,7aR)-4-[(2E)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-hydroxy-3-methyl-1-(2-phenylethyl)pyrrolidin-2-one?
The IUPAC name of (3R,5S)-5-[(2R)-2-[(1R,3aS,4Z,7aR)-4-[(2E)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-hydroxy-3-methyl-1-(2-phenylethyl)pyrrolidin-2-one (CID 122705786) is (3R,5S)-5-[(2R)-2-[(1R,3aS,4Z,7aR)-4-[(2E)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-hydroxy-3-methyl-1-(2-phenylethyl)pyrrolidin-2-one.
What is the SMILES notation for (3R,5S)-5-[(2R)-2-[(1R,3aS,4Z,7aR)-4-[(2E)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-hydroxy-3-methyl-1-(2-phenylethyl)pyrrolidin-2-one?
The canonical SMILES for (3R,5S)-5-[(2R)-2-[(1R,3aS,4Z,7aR)-4-[(2E)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-hydroxy-3-methyl-1-(2-phenylethyl)pyrrolidin-2-one is C=C1/C(=C/C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@H]4C[C@@](C)(O)C(=O)N4CCc4ccccc4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O.
What is the InChIKey of (3R,5S)-5-[(2R)-2-[(1R,3aS,4Z,7aR)-4-[(2E)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-hydroxy-3-methyl-1-(2-phenylethyl)pyrrolidin-2-one?
The InChIKey is KMTLDHCLGFVLKS-YMDIQGDRSA-N. The full InChI is InChI=1S/C35H49NO4/c1-23(19-28-22-35(4,40)33(39)36(28)18-16-25-9-6-5-7-10-25)30-14-15-31-26(11-8-17-34(30,31)3)12-13-27-20-29(37)21-32(38)24(27)2/h5-7,9-10,12-13,23,28-32,37-38,40H,2,8,11,14-22H2,1,3-4H3/b26-12-,27-13+/t23-,28+,29-,30-,31+,32+,34-,35-/m1/s1.
What are the key properties of (3R,5S)-5-[(2R)-2-[(1R,3aS,4Z,7aR)-4-[(2E)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-hydroxy-3-methyl-1-(2-phenylethyl)pyrrolidin-2-one?
(3R,5S)-5-[(2R)-2-[(1R,3aS,4Z,7aR)-4-[(2E)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-hydroxy-3-methyl-1-(2-phenylethyl)pyrrolidin-2-one has a molecular weight of 547.78 g/mol, XLogP of 5.75, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-[(2R)-2-[(1R,3aS,4Z,7aR)-4-[(2E)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-hydroxy-3-methyl-1-(2-phenylethyl)pyrrolidin-2-one is sourced from PubChem (CID 122705786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).