trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2S,5S)-5-hydroxy-5-[1-(4-methyl-1,3-thiazol-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

C31H43NO3S — CID 87737160

About trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2S,5S)-5-hydroxy-5-[1-(4-methyl-1,3-thiazol-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,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2S,5S)-5-hydroxy-5-[1-(4-methyl-1,3-thiazol-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 87737160) has the molecular formula C31H43NO3S and a molecular weight of 509.76 g/mol. Its IUPAC name is trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2S,5S)-5-hydroxy-5-[1-(4-methyl-1,3-thiazol-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,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2S,5S)-5-hydroxy-5-[1-(4-methyl-1,3-thiazol-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: 87737160
• Molecular Formula: C31H43NO3S
• Molecular Weight: 509.76 g/mol
• Exact Mass: 509.30
• IUPAC Name: trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2S,5S)-5-hydroxy-5-[1-(4-methyl-1,3-thiazol-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=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@@H](C)/C=C/[C@H](O)C4(c5nc(C)cs5)CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
• InChI: InChI=1S/C31H43NO3S/c1-19(7-12-28(35)31(14-15-31)29-32-20(2)18-36-29)25-10-11-26-22(6-5-13-30(25,26)4)8-9-23-16-24(33)17-27(34)21(23)3/h7-9,12,18-19,24-28,33-35H,3,5-6,10-11,13-17H2,1-2,4H3/b12-7+,22-8+,23-9-/t19-,24+,25+,26-,27-,28-,30+/m0/s1
• InChIKey: XDRCNGHPGWHMOP-NJGYKGAZSA-N
• XLogP: 6.18
• TPSA: 73.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.76
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2S,5S)-5-hydroxy-5-[1-(4-methyl-1,3-thiazol-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,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2S,5S)-5-hydroxy-5-[1-(4-methyl-1,3-thiazol-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 87737160) is trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2S,5S)-5-hydroxy-5-[1-(4-methyl-1,3-thiazol-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,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2S,5S)-5-hydroxy-5-[1-(4-methyl-1,3-thiazol-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,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2S,5S)-5-hydroxy-5-[1-(4-methyl-1,3-thiazol-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=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@@H](C)/C=C/[C@H](O)C4(c5nc(C)cs5)CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O.

What is the InChIKey of trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2S,5S)-5-hydroxy-5-[1-(4-methyl-1,3-thiazol-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 XDRCNGHPGWHMOP-NJGYKGAZSA-N. The full InChI is InChI=1S/C31H43NO3S/c1-19(7-12-28(35)31(14-15-31)29-32-20(2)18-36-29)25-10-11-26-22(6-5-13-30(25,26)4)8-9-23-16-24(33)17-27(34)21(23)3/h7-9,12,18-19,24-28,33-35H,3,5-6,10-11,13-17H2,1-2,4H3/b12-7+,22-8+,23-9-/t19-,24+,25+,26-,27-,28-,30+/m0/s1.

What are the key properties of trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2S,5S)-5-hydroxy-5-[1-(4-methyl-1,3-thiazol-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,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2S,5S)-5-hydroxy-5-[1-(4-methyl-1,3-thiazol-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 509.76 g/mol, XLogP of 6.18, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2S,5S)-5-hydroxy-5-[1-(4-methyl-1,3-thiazol-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 87737160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).