trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,7aR)-1-(2,10-dihydroxy-2,10-dimethylundecan-6-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4,4-dimethylcyclohexane-1,3-diol

C33H58O4 — CID 143095762

About trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,7aR)-1-(2,10-dihydroxy-2,10-dimethylundecan-6-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4,4-dimethylcyclohexane-1,3-diol

trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,7aR)-1-(2,10-dihydroxy-2,10-dimethylundecan-6-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4,4-dimethylcyclohexane-1,3-diol (PubChem CID 143095762) has the molecular formula C33H58O4 and a molecular weight of 518.82 g/mol. Its IUPAC name is trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,7aR)-1-(2,10-dihydroxy-2,10-dimethylundecan-6-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4,4-dimethylcyclohexane-1,3-diol.

Molecular Properties

• Compound Name: trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,7aR)-1-(2,10-dihydroxy-2,10-dimethylundecan-6-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4,4-dimethylcyclohexane-1,3-diol
• PubChem CID: 143095762
• Molecular Formula: C33H58O4
• Molecular Weight: 518.82 g/mol
• Exact Mass: 518.43
• IUPAC Name: trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,7aR)-1-(2,10-dihydroxy-2,10-dimethylundecan-6-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4,4-dimethylcyclohexane-1,3-diol
• SMILES: CC(C)(O)CCCC(CCCC(C)(C)O)[C@H]1CCC2/C(=C/C=C3/C[C@@H](O)C[C@H](O)C3(C)C)CCC[C@@]21C
• InChI: InChI=1S/C33H58O4/c1-30(2,36)18-8-11-23(12-9-19-31(3,4)37)27-16-17-28-24(13-10-20-33(27,28)7)14-15-25-21-26(34)22-29(35)32(25,5)6/h14-15,23,26-29,34-37H,8-13,16-22H2,1-7H3/b24-14+,25-15-/t26-,27-,28?,29+,33-/m1/s1
• InChIKey: NCNDRKRAJFBYKK-BLMAXSSQSA-N
• XLogP: 7.10
• TPSA: 80.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.82
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,7aR)-1-(2,10-dihydroxy-2,10-dimethylundecan-6-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4,4-dimethylcyclohexane-1,3-diol?

The IUPAC name of trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,7aR)-1-(2,10-dihydroxy-2,10-dimethylundecan-6-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4,4-dimethylcyclohexane-1,3-diol (CID 143095762) is trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,7aR)-1-(2,10-dihydroxy-2,10-dimethylundecan-6-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4,4-dimethylcyclohexane-1,3-diol.

What is the SMILES notation for trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,7aR)-1-(2,10-dihydroxy-2,10-dimethylundecan-6-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4,4-dimethylcyclohexane-1,3-diol?

The canonical SMILES for trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,7aR)-1-(2,10-dihydroxy-2,10-dimethylundecan-6-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4,4-dimethylcyclohexane-1,3-diol is CC(C)(O)CCCC(CCCC(C)(C)O)[C@H]1CCC2/C(=C/C=C3/C[C@@H](O)C[C@H](O)C3(C)C)CCC[C@@]21C.

What is the InChIKey of trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,7aR)-1-(2,10-dihydroxy-2,10-dimethylundecan-6-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4,4-dimethylcyclohexane-1,3-diol?

The InChIKey is NCNDRKRAJFBYKK-BLMAXSSQSA-N. The full InChI is InChI=1S/C33H58O4/c1-30(2,36)18-8-11-23(12-9-19-31(3,4)37)27-16-17-28-24(13-10-20-33(27,28)7)14-15-25-21-26(34)22-29(35)32(25,5)6/h14-15,23,26-29,34-37H,8-13,16-22H2,1-7H3/b24-14+,25-15-/t26-,27-,28?,29+,33-/m1/s1.

What are the key properties of trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,7aR)-1-(2,10-dihydroxy-2,10-dimethylundecan-6-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4,4-dimethylcyclohexane-1,3-diol?

trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,7aR)-1-(2,10-dihydroxy-2,10-dimethylundecan-6-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4,4-dimethylcyclohexane-1,3-diol has a molecular weight of 518.82 g/mol, XLogP of 7.10, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,7aR)-1-(2,10-dihydroxy-2,10-dimethylundecan-6-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4,4-dimethylcyclohexane-1,3-diol is sourced from PubChem (CID 143095762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).