(3E,5E,7E,9E,11E,13E,15E,17E)-3-(hydroxymethyl)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-1-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-7,12,16-trimethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one

C40H56O4 — CID 11204185

IUPAC(3E,5E,7E,9E,11E,13E,15E,17E)-3-(hydroxymethyl)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-1-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-7,12,16-trimethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one
SMILESCC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\CO)C(=O)CC1=C(C)C[C@@H](O)CC1(C)C
InChIInChI=1S/C40H56O4/c1-28(16-12-17-30(3)20-21-36-31(4)22-34(42)25-39(36,6)7)14-10-11-15-29(2)18-13-19-33(27-41)38(44)24-37-32(5)23-35(43)26-40(37,8)9/h10-22,34-36,41-43H,23-27H2,1-9H3/b11-10+,16-12+,18-13+,21-20+,28-14+,29-15+,30-17+,33-19+/t34-,35+,36-/m0/s1
InChIKeySUCKEYMKNGZJHK-ZARIWKGHSA-N
MW600.88 g/mol
LogP8.78
Rot. Bonds12

About (3E,5E,7E,9E,11E,13E,15E,17E)-3-(hydroxymethyl)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-1-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-7,12,16-trimethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one

(3E,5E,7E,9E,11E,13E,15E,17E)-3-(hydroxymethyl)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-1-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-7,12,16-trimethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one (PubChem CID 11204185) has the molecular formula C40H56O4 and a molecular weight of 600.88 g/mol. Its IUPAC name is (3E,5E,7E,9E,11E,13E,15E,17E)-3-(hydroxymethyl)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-1-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-7,12,16-trimethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one.

Molecular Properties

Compound Name(3E,5E,7E,9E,11E,13E,15E,17E)-3-(hydroxymethyl)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-1-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-7,12,16-trimethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one
PubChem CID11204185
Molecular FormulaC40H56O4
Molecular Weight600.88 g/mol
Exact Mass600.42
IUPAC Name(3E,5E,7E,9E,11E,13E,15E,17E)-3-(hydroxymethyl)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-1-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-7,12,16-trimethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one
SMILESCC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\CO)C(=O)CC1=C(C)C[C@@H](O)CC1(C)C
InChIInChI=1S/C40H56O4/c1-28(16-12-17-30(3)20-21-36-31(4)22-34(42)25-39(36,6)7)14-10-11-15-29(2)18-13-19-33(27-41)38(44)24-37-32(5)23-35(43)26-40(37,8)9/h10-22,34-36,41-43H,23-27H2,1-9H3/b11-10+,16-12+,18-13+,21-20+,28-14+,29-15+,30-17+,33-19+/t34-,35+,36-/m0/s1
InChIKeySUCKEYMKNGZJHK-ZARIWKGHSA-N
XLogP8.78
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.88
LogP ≤ 58.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,5E,7E,9E,11E,13E,15E,17E)-3-(hydroxymethyl)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-1-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-7,12,16-trimethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one?
The IUPAC name of (3E,5E,7E,9E,11E,13E,15E,17E)-3-(hydroxymethyl)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-1-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-7,12,16-trimethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one (CID 11204185) is (3E,5E,7E,9E,11E,13E,15E,17E)-3-(hydroxymethyl)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-1-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-7,12,16-trimethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one.
What is the SMILES notation for (3E,5E,7E,9E,11E,13E,15E,17E)-3-(hydroxymethyl)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-1-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-7,12,16-trimethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one?
The canonical SMILES for (3E,5E,7E,9E,11E,13E,15E,17E)-3-(hydroxymethyl)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-1-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-7,12,16-trimethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one is CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\CO)C(=O)CC1=C(C)C[C@@H](O)CC1(C)C.
What is the InChIKey of (3E,5E,7E,9E,11E,13E,15E,17E)-3-(hydroxymethyl)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-1-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-7,12,16-trimethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one?
The InChIKey is SUCKEYMKNGZJHK-ZARIWKGHSA-N. The full InChI is InChI=1S/C40H56O4/c1-28(16-12-17-30(3)20-21-36-31(4)22-34(42)25-39(36,6)7)14-10-11-15-29(2)18-13-19-33(27-41)38(44)24-37-32(5)23-35(43)26-40(37,8)9/h10-22,34-36,41-43H,23-27H2,1-9H3/b11-10+,16-12+,18-13+,21-20+,28-14+,29-15+,30-17+,33-19+/t34-,35+,36-/m0/s1.
What are the key properties of (3E,5E,7E,9E,11E,13E,15E,17E)-3-(hydroxymethyl)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-1-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-7,12,16-trimethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one?
(3E,5E,7E,9E,11E,13E,15E,17E)-3-(hydroxymethyl)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-1-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-7,12,16-trimethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one has a molecular weight of 600.88 g/mol, XLogP of 8.78, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E,7E,9E,11E,13E,15E,17E)-3-(hydroxymethyl)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-1-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-7,12,16-trimethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one is sourced from PubChem (CID 11204185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).