trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5R)-5-[1-(4-ethyl-1H-pyrrol-2-yl)cyclopropyl]-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

C33H47NO3 — CID 57095881

About trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5R)-5-[1-(4-ethyl-1H-pyrrol-2-yl)cyclopropyl]-5-hydroxypent-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-[1-(4-ethyl-1H-pyrrol-2-yl)cyclopropyl]-5-hydroxypent-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 57095881) has the molecular formula C33H47NO3 and a molecular weight of 505.74 g/mol. Its IUPAC name is trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5R)-5-[1-(4-ethyl-1H-pyrrol-2-yl)cyclopropyl]-5-hydroxypent-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-[1-(4-ethyl-1H-pyrrol-2-yl)cyclopropyl]-5-hydroxypent-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: 57095881
• Molecular Formula: C33H47NO3
• Molecular Weight: 505.74 g/mol
• Exact Mass: 505.36
• IUPAC Name: trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5R)-5-[1-(4-ethyl-1H-pyrrol-2-yl)cyclopropyl]-5-hydroxypent-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(CC)c[nH]5)CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
• InChI: InChI=1S/C33H47NO3/c1-5-23-17-30(34-20-23)33(15-16-33)31(37)13-8-21(2)27-11-12-28-24(7-6-14-32(27,28)4)9-10-25-18-26(35)19-29(36)22(25)3/h8-10,13,17,20-21,26-29,31,34-37H,3,5-7,11-12,14-16,18-19H2,1-2,4H3/t21-,26-,27-,28+,29+,31-,32-/m1/s1
• InChIKey: VPRLCGOQECUNOT-GWMBWXMNSA-N
• XLogP: 6.30
• TPSA: 76.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.74
LogP ≤ 5	6.30
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-[1-(4-ethyl-1H-pyrrol-2-yl)cyclopropyl]-5-hydroxypent-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-[1-(4-ethyl-1H-pyrrol-2-yl)cyclopropyl]-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (CID 57095881) is trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5R)-5-[1-(4-ethyl-1H-pyrrol-2-yl)cyclopropyl]-5-hydroxypent-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-[1-(4-ethyl-1H-pyrrol-2-yl)cyclopropyl]-5-hydroxypent-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-[1-(4-ethyl-1H-pyrrol-2-yl)cyclopropyl]-5-hydroxypent-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(CC)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-[1-(4-ethyl-1H-pyrrol-2-yl)cyclopropyl]-5-hydroxypent-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 VPRLCGOQECUNOT-GWMBWXMNSA-N. The full InChI is InChI=1S/C33H47NO3/c1-5-23-17-30(34-20-23)33(15-16-33)31(37)13-8-21(2)27-11-12-28-24(7-6-14-32(27,28)4)9-10-25-18-26(35)19-29(36)22(25)3/h8-10,13,17,20-21,26-29,31,34-37H,3,5-7,11-12,14-16,18-19H2,1-2,4H3/t21-,26-,27-,28+,29+,31-,32-/m1/s1.

What are the key properties of trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5R)-5-[1-(4-ethyl-1H-pyrrol-2-yl)cyclopropyl]-5-hydroxypent-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-[1-(4-ethyl-1H-pyrrol-2-yl)cyclopropyl]-5-hydroxypent-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 505.74 g/mol, XLogP of 6.30, 7 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-[1-(4-ethyl-1H-pyrrol-2-yl)cyclopropyl]-5-hydroxypent-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 57095881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).