6-hydroxy-3-[17-hydroxy-19-(4-hydroxy-1,2,2-trimethylcyclopentyl)-3,7,12,16-tetramethyl-19-oxononadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]-2,4,4-trimethylcyclohex-2-en-1-one

C40H52O5 — CID 73229412

IUPAC6-hydroxy-3-[17-hydroxy-19-(4-hydroxy-1,2,2-trimethylcyclopentyl)-3,7,12,16-tetramethyl-19-oxononadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]-2,4,4-trimethylcyclohex-2-en-1-one
SMILESCC(C#CC1=C(C)C(=O)C(O)CC1(C)C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(O)=CC(=O)C1(C)CC(O)CC1(C)C
InChIInChI=1S/C40H52O5/c1-27(17-13-18-29(3)21-22-33-31(5)37(45)35(43)26-38(33,6)7)15-11-12-16-28(2)19-14-20-30(4)34(42)23-36(44)40(10)25-32(41)24-39(40,8)9/h11-20,23,32,35,41-43H,24-26H2,1-10H3
InChIKeyPBOUPDPWSRTITJ-UHFFFAOYSA-N
MW612.85 g/mol
LogP8.32
Rot. Bonds9

About 6-hydroxy-3-[17-hydroxy-19-(4-hydroxy-1,2,2-trimethylcyclopentyl)-3,7,12,16-tetramethyl-19-oxononadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]-2,4,4-trimethylcyclohex-2-en-1-one

6-hydroxy-3-[17-hydroxy-19-(4-hydroxy-1,2,2-trimethylcyclopentyl)-3,7,12,16-tetramethyl-19-oxononadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]-2,4,4-trimethylcyclohex-2-en-1-one (PubChem CID 73229412) has the molecular formula C40H52O5 and a molecular weight of 612.85 g/mol. Its IUPAC name is 6-hydroxy-3-[17-hydroxy-19-(4-hydroxy-1,2,2-trimethylcyclopentyl)-3,7,12,16-tetramethyl-19-oxononadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]-2,4,4-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name6-hydroxy-3-[17-hydroxy-19-(4-hydroxy-1,2,2-trimethylcyclopentyl)-3,7,12,16-tetramethyl-19-oxononadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]-2,4,4-trimethylcyclohex-2-en-1-one
PubChem CID73229412
Molecular FormulaC40H52O5
Molecular Weight612.85 g/mol
Exact Mass612.38
IUPAC Name6-hydroxy-3-[17-hydroxy-19-(4-hydroxy-1,2,2-trimethylcyclopentyl)-3,7,12,16-tetramethyl-19-oxononadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]-2,4,4-trimethylcyclohex-2-en-1-one
SMILESCC(C#CC1=C(C)C(=O)C(O)CC1(C)C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(O)=CC(=O)C1(C)CC(O)CC1(C)C
InChIInChI=1S/C40H52O5/c1-27(17-13-18-29(3)21-22-33-31(5)37(45)35(43)26-38(33,6)7)15-11-12-16-28(2)19-14-20-30(4)34(42)23-36(44)40(10)25-32(41)24-39(40,8)9/h11-20,23,32,35,41-43H,24-26H2,1-10H3
InChIKeyPBOUPDPWSRTITJ-UHFFFAOYSA-N
XLogP8.32
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.85
LogP ≤ 58.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 6-hydroxy-3-[17-hydroxy-19-(4-hydroxy-1,2,2-trimethylcyclopentyl)-3,7,12,16-tetramethyl-19-oxononadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]-2,4,4-trimethylcyclohex-2-en-1-one with MolForge

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Related Compounds

(6R)-6-hydroxy-3-[(3E,5E,7E,9E,11E,13E,15E,17Z)-17-hydroxy-19-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-3,7,12,16-tetramethyl-19-oxononadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]-2,4,4-trimethylcyclohex-2-en-1-one
CID 102149529
(2Z,4E,6E,8E,10E,12E,14E,16E)-3-hydroxy-19-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16-octaen-18-yn-1-one
CID 162912290
3-[(2Z,4E,6E,8E,10E,12E,14E,16E)-3-hydroxy-19-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16-octaen-18-ynoyl]-3,4,4-trimethylcyclopentan-1-one
CID 5380121
(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
(2Z,4E,6E,8E,10E,12E,14E,16E,18E)-19-[(3R,4S)-3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-3-hydroxy-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one
CID 11505441
(6S)-3-[(1E,3E,5E,7E,9E,11E,13E,15E)-18-[(3R,4S)-3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one
CID 101038553
1-[(1E,3E,5E,7E,9E,11E,13E,15E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]-2,6,6-trimethylcyclohexane-1,2,4-triol
CID 14034165
(3E,5E,7E,9E,11E,13E,15E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-1-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-17-yn-2-one
CID 6473796
6-hydroxy-3-[(1E,3E,5E,7E,9E,11Z,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
CID 6437645
6-hydroxy-3-[(1E,7E,9E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
CID 173468396
4-hydroxy-4-[(3E,5E,7E,9E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15-heptaen-17-ynyl]-3,5,5-trimethylcyclohex-2-en-1-one
CID 172848870
4-[(3E,5E,7E,9E,11E,13E,15E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]-3,5,5-trimethylcyclohex-3-ene-1,2-diol
CID 101423920

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-3-[17-hydroxy-19-(4-hydroxy-1,2,2-trimethylcyclopentyl)-3,7,12,16-tetramethyl-19-oxononadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]-2,4,4-trimethylcyclohex-2-en-1-one?
The IUPAC name of 6-hydroxy-3-[17-hydroxy-19-(4-hydroxy-1,2,2-trimethylcyclopentyl)-3,7,12,16-tetramethyl-19-oxononadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]-2,4,4-trimethylcyclohex-2-en-1-one (CID 73229412) is 6-hydroxy-3-[17-hydroxy-19-(4-hydroxy-1,2,2-trimethylcyclopentyl)-3,7,12,16-tetramethyl-19-oxononadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]-2,4,4-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for 6-hydroxy-3-[17-hydroxy-19-(4-hydroxy-1,2,2-trimethylcyclopentyl)-3,7,12,16-tetramethyl-19-oxononadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]-2,4,4-trimethylcyclohex-2-en-1-one?
The canonical SMILES for 6-hydroxy-3-[17-hydroxy-19-(4-hydroxy-1,2,2-trimethylcyclopentyl)-3,7,12,16-tetramethyl-19-oxononadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]-2,4,4-trimethylcyclohex-2-en-1-one is CC(C#CC1=C(C)C(=O)C(O)CC1(C)C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(O)=CC(=O)C1(C)CC(O)CC1(C)C.
What is the InChIKey of 6-hydroxy-3-[17-hydroxy-19-(4-hydroxy-1,2,2-trimethylcyclopentyl)-3,7,12,16-tetramethyl-19-oxononadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]-2,4,4-trimethylcyclohex-2-en-1-one?
The InChIKey is PBOUPDPWSRTITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52O5/c1-27(17-13-18-29(3)21-22-33-31(5)37(45)35(43)26-38(33,6)7)15-11-12-16-28(2)19-14-20-30(4)34(42)23-36(44)40(10)25-32(41)24-39(40,8)9/h11-20,23,32,35,41-43H,24-26H2,1-10H3.
What are the key properties of 6-hydroxy-3-[17-hydroxy-19-(4-hydroxy-1,2,2-trimethylcyclopentyl)-3,7,12,16-tetramethyl-19-oxononadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]-2,4,4-trimethylcyclohex-2-en-1-one?
6-hydroxy-3-[17-hydroxy-19-(4-hydroxy-1,2,2-trimethylcyclopentyl)-3,7,12,16-tetramethyl-19-oxononadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]-2,4,4-trimethylcyclohex-2-en-1-one has a molecular weight of 612.85 g/mol, XLogP of 8.32, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-3-[17-hydroxy-19-(4-hydroxy-1,2,2-trimethylcyclopentyl)-3,7,12,16-tetramethyl-19-oxononadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]-2,4,4-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 73229412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).