(2Z,4E,6E,8E,10E,12E,14E,16Z)-19-[(4S)-2,4-dihydroxy-6,6-dimethylcyclohexen-1-yl]-3-hydroxy-17-(hydroxymethyl)-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13-trimethylnonadeca-2,4,6,8,10,12,14,16-octaen-18-yn-1-one

C39H52O6 — CID 162876935

IUPAC(2Z,4E,6E,8E,10E,12E,14E,16Z)-19-[(4S)-2,4-dihydroxy-6,6-dimethylcyclohexen-1-yl]-3-hydroxy-17-(hydroxymethyl)-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13-trimethylnonadeca-2,4,6,8,10,12,14,16-octaen-18-yn-1-one
SMILESCC(/C=C/C=C(/C#CC1=C(O)C[C@@H](O)CC1(C)C)CO)=C\C=C\C=C(C)\C=C\C=C(C)\C(O)=C\C(=O)[C@]1(C)C[C@@H](O)CC1(C)C
InChIInChI=1S/C39H52O6/c1-27(15-11-17-29(3)34(43)22-36(45)39(8)25-32(42)24-38(39,6)7)13-9-10-14-28(2)16-12-18-30(26-40)19-20-33-35(44)21-31(41)23-37(33,4)5/h9-18,22,31-32,40-44H,21,23-26H2,1-8H3/b10-9+,15-11+,16-12+,27-13+,28-14+,29-17+,30-18-,34-22-/t31-,32+,39+/m1/s1
InChIKeyMJLHXTYBNWPGHJ-OYTQUDIVSA-N
MW616.84 g/mol
LogP7.61
Rot. Bonds10

About (2Z,4E,6E,8E,10E,12E,14E,16Z)-19-[(4S)-2,4-dihydroxy-6,6-dimethylcyclohexen-1-yl]-3-hydroxy-17-(hydroxymethyl)-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13-trimethylnonadeca-2,4,6,8,10,12,14,16-octaen-18-yn-1-one

(2Z,4E,6E,8E,10E,12E,14E,16Z)-19-[(4S)-2,4-dihydroxy-6,6-dimethylcyclohexen-1-yl]-3-hydroxy-17-(hydroxymethyl)-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13-trimethylnonadeca-2,4,6,8,10,12,14,16-octaen-18-yn-1-one (PubChem CID 162876935) has the molecular formula C39H52O6 and a molecular weight of 616.84 g/mol. Its IUPAC name is (2Z,4E,6E,8E,10E,12E,14E,16Z)-19-[(4S)-2,4-dihydroxy-6,6-dimethylcyclohexen-1-yl]-3-hydroxy-17-(hydroxymethyl)-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13-trimethylnonadeca-2,4,6,8,10,12,14,16-octaen-18-yn-1-one.

Molecular Properties

Compound Name(2Z,4E,6E,8E,10E,12E,14E,16Z)-19-[(4S)-2,4-dihydroxy-6,6-dimethylcyclohexen-1-yl]-3-hydroxy-17-(hydroxymethyl)-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13-trimethylnonadeca-2,4,6,8,10,12,14,16-octaen-18-yn-1-one
PubChem CID162876935
Molecular FormulaC39H52O6
Molecular Weight616.84 g/mol
Exact Mass616.38
IUPAC Name(2Z,4E,6E,8E,10E,12E,14E,16Z)-19-[(4S)-2,4-dihydroxy-6,6-dimethylcyclohexen-1-yl]-3-hydroxy-17-(hydroxymethyl)-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13-trimethylnonadeca-2,4,6,8,10,12,14,16-octaen-18-yn-1-one
SMILESCC(/C=C/C=C(/C#CC1=C(O)C[C@@H](O)CC1(C)C)CO)=C\C=C\C=C(C)\C=C\C=C(C)\C(O)=C\C(=O)[C@]1(C)C[C@@H](O)CC1(C)C
InChIInChI=1S/C39H52O6/c1-27(15-11-17-29(3)34(43)22-36(45)39(8)25-32(42)24-38(39,6)7)13-9-10-14-28(2)16-12-18-30(26-40)19-20-33-35(44)21-31(41)23-37(33,4)5/h9-18,22,31-32,40-44H,21,23-26H2,1-8H3/b10-9+,15-11+,16-12+,27-13+,28-14+,29-17+,30-18-,34-22-/t31-,32+,39+/m1/s1
InChIKeyMJLHXTYBNWPGHJ-OYTQUDIVSA-N
XLogP7.61
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.84
LogP ≤ 57.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2Z,4E,6E,8E,10E,12E,14E,16Z)-19-[(4S)-2,4-dihydroxy-6,6-dimethylcyclohexen-1-yl]-3-hydroxy-17-(hydroxymethyl)-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13-trimethylnonadeca-2,4,6,8,10,12,14,16-octaen-18-yn-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E,6E,8E,10E,12E,14E,16Z)-19-[(4S)-2,4-dihydroxy-6,6-dimethylcyclohexen-1-yl]-3-hydroxy-17-(hydroxymethyl)-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13-trimethylnonadeca-2,4,6,8,10,12,14,16-octaen-18-yn-1-one?
The IUPAC name of (2Z,4E,6E,8E,10E,12E,14E,16Z)-19-[(4S)-2,4-dihydroxy-6,6-dimethylcyclohexen-1-yl]-3-hydroxy-17-(hydroxymethyl)-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13-trimethylnonadeca-2,4,6,8,10,12,14,16-octaen-18-yn-1-one (CID 162876935) is (2Z,4E,6E,8E,10E,12E,14E,16Z)-19-[(4S)-2,4-dihydroxy-6,6-dimethylcyclohexen-1-yl]-3-hydroxy-17-(hydroxymethyl)-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13-trimethylnonadeca-2,4,6,8,10,12,14,16-octaen-18-yn-1-one.
What is the SMILES notation for (2Z,4E,6E,8E,10E,12E,14E,16Z)-19-[(4S)-2,4-dihydroxy-6,6-dimethylcyclohexen-1-yl]-3-hydroxy-17-(hydroxymethyl)-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13-trimethylnonadeca-2,4,6,8,10,12,14,16-octaen-18-yn-1-one?
The canonical SMILES for (2Z,4E,6E,8E,10E,12E,14E,16Z)-19-[(4S)-2,4-dihydroxy-6,6-dimethylcyclohexen-1-yl]-3-hydroxy-17-(hydroxymethyl)-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13-trimethylnonadeca-2,4,6,8,10,12,14,16-octaen-18-yn-1-one is CC(/C=C/C=C(/C#CC1=C(O)C[C@@H](O)CC1(C)C)CO)=C\C=C\C=C(C)\C=C\C=C(C)\C(O)=C\C(=O)[C@]1(C)C[C@@H](O)CC1(C)C.
What is the InChIKey of (2Z,4E,6E,8E,10E,12E,14E,16Z)-19-[(4S)-2,4-dihydroxy-6,6-dimethylcyclohexen-1-yl]-3-hydroxy-17-(hydroxymethyl)-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13-trimethylnonadeca-2,4,6,8,10,12,14,16-octaen-18-yn-1-one?
The InChIKey is MJLHXTYBNWPGHJ-OYTQUDIVSA-N. The full InChI is InChI=1S/C39H52O6/c1-27(15-11-17-29(3)34(43)22-36(45)39(8)25-32(42)24-38(39,6)7)13-9-10-14-28(2)16-12-18-30(26-40)19-20-33-35(44)21-31(41)23-37(33,4)5/h9-18,22,31-32,40-44H,21,23-26H2,1-8H3/b10-9+,15-11+,16-12+,27-13+,28-14+,29-17+,30-18-,34-22-/t31-,32+,39+/m1/s1.
What are the key properties of (2Z,4E,6E,8E,10E,12E,14E,16Z)-19-[(4S)-2,4-dihydroxy-6,6-dimethylcyclohexen-1-yl]-3-hydroxy-17-(hydroxymethyl)-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13-trimethylnonadeca-2,4,6,8,10,12,14,16-octaen-18-yn-1-one?
(2Z,4E,6E,8E,10E,12E,14E,16Z)-19-[(4S)-2,4-dihydroxy-6,6-dimethylcyclohexen-1-yl]-3-hydroxy-17-(hydroxymethyl)-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13-trimethylnonadeca-2,4,6,8,10,12,14,16-octaen-18-yn-1-one has a molecular weight of 616.84 g/mol, XLogP of 7.61, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E,6E,8E,10E,12E,14E,16Z)-19-[(4S)-2,4-dihydroxy-6,6-dimethylcyclohexen-1-yl]-3-hydroxy-17-(hydroxymethyl)-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13-trimethylnonadeca-2,4,6,8,10,12,14,16-octaen-18-yn-1-one is sourced from PubChem (CID 162876935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).