(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

C36H51NO4 — CID 177442907

About (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

(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 (PubChem CID 177442907) has the molecular formula C36H51NO4 and a molecular weight of 561.81 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 177442907
• Molecular Formula: C36H51NO4
• Molecular Weight: 561.81 g/mol
• Exact Mass: 561.38
• IUPAC Name: (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
• SMILES: C=C1/C(=C\C=C2\CCC[C@]3(C)[C@@H]([C@H](C)C[C@H]4C[C@](C)(O)C(=O)N4CCCc4ccccc4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
• InChI: InChI=1S/C36H51NO4/c1-24(20-29-23-36(4,41)34(40)37(29)19-9-12-26-10-6-5-7-11-26)31-16-17-32-27(13-8-18-35(31,32)3)14-15-28-21-30(38)22-33(39)25(28)2/h5-7,10-11,14-15,24,29-33,38-39,41H,2,8-9,12-13,16-23H2,1,3-4H3/b27-14-,28-15-/t24-,29+,30-,31-,32+,33+,35-,36+/m1/s1
• InChIKey: JOEKJFCNQQZWMQ-ZIERWZSVSA-N
• XLogP: 6.14
• TPSA: 81.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.81
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 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)N4CCCc4ccccc4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O.

What is the InChIKey of (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?

The InChIKey is JOEKJFCNQQZWMQ-ZIERWZSVSA-N. The full InChI is InChI=1S/C36H51NO4/c1-24(20-29-23-36(4,41)34(40)37(29)19-9-12-26-10-6-5-7-11-26)31-16-17-32-27(13-8-18-35(31,32)3)14-15-28-21-30(38)22-33(39)25(28)2/h5-7,10-11,14-15,24,29-33,38-39,41H,2,8-9,12-13,16-23H2,1,3-4H3/b27-14-,28-15-/t24-,29+,30-,31-,32+,33+,35-,36+/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 561.81 g/mol, XLogP of 6.14, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 177442907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).