(3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5-[1-(4-butylthiophen-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

C35H50O3S — CID 87830623

About (3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5-[1-(4-butylthiophen-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

(3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5-[1-(4-butylthiophen-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 87830623) has the molecular formula C35H50O3S and a molecular weight of 550.85 g/mol. Its IUPAC name is (3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5-[1-(4-butylthiophen-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: (3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5-[1-(4-butylthiophen-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: 87830623
• Molecular Formula: C35H50O3S
• Molecular Weight: 550.85 g/mol
• Exact Mass: 550.35
• IUPAC Name: (3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5-[1-(4-butylthiophen-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=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)/C=C/[C@H](O)C4(c5cc(CCCC)cs5)CC4)CC[C@@H]23)CC(O)C[C@@H]1O
• InChI: InChI=1S/C35H50O3S/c1-5-6-8-25-19-33(39-22-25)35(17-18-35)32(38)15-10-23(2)29-13-14-30-26(9-7-16-34(29,30)4)11-12-27-20-28(36)21-31(37)24(27)3/h10-12,15,19,22-23,28-32,36-38H,3,5-9,13-14,16-18,20-21H2,1-2,4H3/b15-10+,26-11+,27-12-/t23-,28?,29-,30+,31+,32+,34-/m1/s1
• InChIKey: XWTXQIKEALLATR-HNEKCPNCSA-N
• XLogP: 7.82
• TPSA: 60.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.85
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5-[1-(4-butylthiophen-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 (3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5-[1-(4-butylthiophen-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 87830623) is (3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5-[1-(4-butylthiophen-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 (3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5-[1-(4-butylthiophen-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 (3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5-[1-(4-butylthiophen-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=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)/C=C/[C@H](O)C4(c5cc(CCCC)cs5)CC4)CC[C@@H]23)CC(O)C[C@@H]1O.

What is the InChIKey of (3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5-[1-(4-butylthiophen-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 XWTXQIKEALLATR-HNEKCPNCSA-N. The full InChI is InChI=1S/C35H50O3S/c1-5-6-8-25-19-33(39-22-25)35(17-18-35)32(38)15-10-23(2)29-13-14-30-26(9-7-16-34(29,30)4)11-12-27-20-28(36)21-31(37)24(27)3/h10-12,15,19,22-23,28-32,36-38H,3,5-9,13-14,16-18,20-21H2,1-2,4H3/b15-10+,26-11+,27-12-/t23-,28?,29-,30+,31+,32+,34-/m1/s1.

What are the key properties of (3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5-[1-(4-butylthiophen-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?

(3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5-[1-(4-butylthiophen-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 550.85 g/mol, XLogP of 7.82, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5-[1-(4-butylthiophen-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 87830623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).