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

C34H47NO4 — CID 89191920

IUPAC5-[[(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
SMILESC=C1/C(=C\C=C2/CCC[C@]3(C)C(CC4CC(C)(O)C(=O)N4CCCc4ccccc4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C34H47NO4/c1-23-26(19-29(36)21-31(23)37)14-13-25-12-7-17-33(2)27(15-16-30(25)33)20-28-22-34(3,39)32(38)35(28)18-8-11-24-9-5-4-6-10-24/h4-6,9-10,13-14,27-31,36-37,39H,1,7-8,11-12,15-22H2,2-3H3/b25-13+,26-14-/t27?,28?,29-,30+,31+,33-,34?/m1/s1
InChIKeyZJNUHMFFAOVCHJ-FBXSXODZSA-N
MW533.75 g/mol
LogP5.50
Rot. Bonds7

About 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

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 (PubChem CID 89191920) has the molecular formula C34H47NO4 and a molecular weight of 533.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[[(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
PubChem CID89191920
Molecular FormulaC34H47NO4
Molecular Weight533.75 g/mol
Exact Mass533.35
IUPAC Name5-[[(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
SMILESC=C1/C(=C\C=C2/CCC[C@]3(C)C(CC4CC(C)(O)C(=O)N4CCCc4ccccc4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C34H47NO4/c1-23-26(19-29(36)21-31(23)37)14-13-25-12-7-17-33(2)27(15-16-30(25)33)20-28-22-34(3,39)32(38)35(28)18-8-11-24-9-5-4-6-10-24/h4-6,9-10,13-14,27-31,36-37,39H,1,7-8,11-12,15-22H2,2-3H3/b25-13+,26-14-/t27?,28?,29-,30+,31+,33-,34?/m1/s1
InChIKeyZJNUHMFFAOVCHJ-FBXSXODZSA-N
XLogP5.50
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.75
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 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 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,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
(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,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
2-[(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]acetaldehyde
CID 89191868
(5E)-5-[(2Z)-2-[(1S,7aR)-1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 59966631
4-[(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]-1-cyclopropylbutane-1,3-dione
CID 123937715
2-[(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]propylidene]cyclopentan-1-one
CID 54447679
(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-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,4S)-4-cyclopropyl-4-hydroxybut-2-enyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 135235382
5-[2-[(1R,3aS,7aR)-1-[(2R)-5-hydroxy-5-[1-(5-phenyl-4,5-dihydro-1,3-oxazol-2-yl)cyclopropyl]pent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 54189815
cis-(1S,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 90820058

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1/C(=C\C=C2/CCC[C@]3(C)C(CC4CC(C)(O)C(=O)N4CCCc4ccccc4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O.
What is the InChIKey of 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?
The InChIKey is ZJNUHMFFAOVCHJ-FBXSXODZSA-N. The full InChI is InChI=1S/C34H47NO4/c1-23-26(19-29(36)21-31(23)37)14-13-25-12-7-17-33(2)27(15-16-30(25)33)20-28-22-34(3,39)32(38)35(28)18-8-11-24-9-5-4-6-10-24/h4-6,9-10,13-14,27-31,36-37,39H,1,7-8,11-12,15-22H2,2-3H3/b25-13+,26-14-/t27?,28?,29-,30+,31+,33-,34?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 533.75 g/mol, XLogP of 5.50, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89191920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).