trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5R)-5-hydroxy-5-[1-(4-propyl-1H-pyrrol-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

C34H49NO3 — CID 57255006

About trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5R)-5-hydroxy-5-[1-(4-propyl-1H-pyrrol-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

trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5R)-5-hydroxy-5-[1-(4-propyl-1H-pyrrol-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 (PubChem CID 57255006) has the molecular formula C34H49NO3 and a molecular weight of 519.77 g/mol. Its IUPAC name is trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5R)-5-hydroxy-5-[1-(4-propyl-1H-pyrrol-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.

Molecular Properties

• Compound Name: trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5R)-5-hydroxy-5-[1-(4-propyl-1H-pyrrol-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
• PubChem CID: 57255006
• Molecular Formula: C34H49NO3
• Molecular Weight: 519.77 g/mol
• Exact Mass: 519.37
• IUPAC Name: trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5R)-5-hydroxy-5-[1-(4-propyl-1H-pyrrol-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
• SMILES: C=C1C(=CC=C2CCC[C@]3(C)[C@@H]([C@H](C)C=C[C@@H](O)C4(c5cc(CCC)c[nH]5)CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
• InChI: InChI=1S/C34H49NO3/c1-5-7-24-18-31(35-21-24)34(16-17-34)32(38)14-9-22(2)28-12-13-29-25(8-6-15-33(28,29)4)10-11-26-19-27(36)20-30(37)23(26)3/h9-11,14,18,21-22,27-30,32,35-38H,3,5-8,12-13,15-17,19-20H2,1-2,4H3/t22-,27-,28-,29+,30+,32-,33-/m1/s1
• InChIKey: LASMBVAOZTVUIS-BUGDYMLYSA-N
• XLogP: 6.69
• TPSA: 76.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.77
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5R)-5-hydroxy-5-[1-(4-propyl-1H-pyrrol-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?

The IUPAC name of trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5R)-5-hydroxy-5-[1-(4-propyl-1H-pyrrol-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 57255006) is trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5R)-5-hydroxy-5-[1-(4-propyl-1H-pyrrol-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.

What is the SMILES notation for trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5R)-5-hydroxy-5-[1-(4-propyl-1H-pyrrol-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?

The canonical SMILES for trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5R)-5-hydroxy-5-[1-(4-propyl-1H-pyrrol-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 is C=C1C(=CC=C2CCC[C@]3(C)[C@@H]([C@H](C)C=C[C@@H](O)C4(c5cc(CCC)c[nH]5)CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O.

What is the InChIKey of trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5R)-5-hydroxy-5-[1-(4-propyl-1H-pyrrol-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?

The InChIKey is LASMBVAOZTVUIS-BUGDYMLYSA-N. The full InChI is InChI=1S/C34H49NO3/c1-5-7-24-18-31(35-21-24)34(16-17-34)32(38)14-9-22(2)28-12-13-29-25(8-6-15-33(28,29)4)10-11-26-19-27(36)20-30(37)23(26)3/h9-11,14,18,21-22,27-30,32,35-38H,3,5-8,12-13,15-17,19-20H2,1-2,4H3/t22-,27-,28-,29+,30+,32-,33-/m1/s1.

What are the key properties of trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5R)-5-hydroxy-5-[1-(4-propyl-1H-pyrrol-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?

trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5R)-5-hydroxy-5-[1-(4-propyl-1H-pyrrol-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 has a molecular weight of 519.77 g/mol, XLogP of 6.69, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5R)-5-hydroxy-5-[1-(4-propyl-1H-pyrrol-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 is sourced from PubChem (CID 57255006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).