3-(hydroxymethyl)-4-[17-(hydroxymethyl)-19-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-4,8,13-trimethylnonadeca-2,4,6,8,10,12,14,16-octaen-18-ynoyl]-3,4-dimethylcyclopentan-1-one

C40H52O5 — CID 162931265

IUPAC3-(hydroxymethyl)-4-[17-(hydroxymethyl)-19-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-4,8,13-trimethylnonadeca-2,4,6,8,10,12,14,16-octaen-18-ynoyl]-3,4-dimethylcyclopentan-1-one
SMILESCC(C=CC=C(C)C=CC(=O)C1(C)CC(=O)CC1(C)CO)=CC=CC=C(C)C=CC=C(C#CC1=C(C)CC(O)CC1(C)C)CO
InChIInChI=1S/C40H52O5/c1-29(15-11-16-31(3)19-22-37(45)40(8)26-35(44)25-39(40,7)28-42)13-9-10-14-30(2)17-12-18-33(27-41)20-21-36-32(4)23-34(43)24-38(36,5)6/h9-19,22,34,41-43H,23-28H2,1-8H3
InChIKeyBMDUTGJURITIAP-UHFFFAOYSA-N
MW612.85 g/mol
LogP7.41
Rot. Bonds11

About 3-(hydroxymethyl)-4-[17-(hydroxymethyl)-19-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-4,8,13-trimethylnonadeca-2,4,6,8,10,12,14,16-octaen-18-ynoyl]-3,4-dimethylcyclopentan-1-one

3-(hydroxymethyl)-4-[17-(hydroxymethyl)-19-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-4,8,13-trimethylnonadeca-2,4,6,8,10,12,14,16-octaen-18-ynoyl]-3,4-dimethylcyclopentan-1-one (PubChem CID 162931265) has the molecular formula C40H52O5 and a molecular weight of 612.85 g/mol. Its IUPAC name is 3-(hydroxymethyl)-4-[17-(hydroxymethyl)-19-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-4,8,13-trimethylnonadeca-2,4,6,8,10,12,14,16-octaen-18-ynoyl]-3,4-dimethylcyclopentan-1-one.

Molecular Properties

Compound Name3-(hydroxymethyl)-4-[17-(hydroxymethyl)-19-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-4,8,13-trimethylnonadeca-2,4,6,8,10,12,14,16-octaen-18-ynoyl]-3,4-dimethylcyclopentan-1-one
PubChem CID162931265
Molecular FormulaC40H52O5
Molecular Weight612.85 g/mol
Exact Mass612.38
IUPAC Name3-(hydroxymethyl)-4-[17-(hydroxymethyl)-19-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-4,8,13-trimethylnonadeca-2,4,6,8,10,12,14,16-octaen-18-ynoyl]-3,4-dimethylcyclopentan-1-one
SMILESCC(C=CC=C(C)C=CC(=O)C1(C)CC(=O)CC1(C)CO)=CC=CC=C(C)C=CC=C(C#CC1=C(C)CC(O)CC1(C)C)CO
InChIInChI=1S/C40H52O5/c1-29(15-11-16-31(3)19-22-37(45)40(8)26-35(44)25-39(40,7)28-42)13-9-10-14-30(2)17-12-18-33(27-41)20-21-36-32(4)23-34(43)24-38(36,5)6/h9-19,22,34,41-43H,23-28H2,1-8H3
InChIKeyBMDUTGJURITIAP-UHFFFAOYSA-N
XLogP7.41
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.85
LogP ≤ 57.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(hydroxymethyl)-4-[17-(hydroxymethyl)-19-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-4,8,13-trimethylnonadeca-2,4,6,8,10,12,14,16-octaen-18-ynoyl]-3,4-dimethylcyclopentan-1-one with MolForge

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Related Compounds

[2-[2-(4-acetyloxy-2,6,6-trimethylcyclohexen-1-yl)ethynyl]-18-[2-(hydroxymethyl)-1,2-dimethyl-4-oxocyclopentyl]-6,11,15-trimethyl-18-oxooctadeca-2,4,6,8,10,12,14,16-octaenyl] acetate
CID 162847927
2-[17-(hydroxymethyl)-4,8,13-trimethyl-19-(2,6,6-trimethyl-4-sulfooxycyclohexen-1-yl)nonadeca-2,4,6,8,10,12,14,16-octaen-18-ynoyl]-1,2-dimethyl-4-oxocyclopentane-1-carboxylic acid
CID 163124654
trans-(1R,2R)-2-[(2E,4E,6E,8E,10E,12E,14E,16Z)-17-(hydroxymethyl)-4,8,13-trimethyl-19-[(4R)-2,6,6-trimethyl-4-sulfooxycyclohexen-1-yl]nonadeca-2,4,6,8,10,12,14,16-octaen-18-ynoyl]-1,2-dimethyl-4-oxocyclopentane-1-carboxylic acid
CID 163124655
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)-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
(2E,4E,6E,8E,10E,12Z,14Z,16E,18E)-19-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-1-[(1S,4R)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one
CID 162933255
(2E,4E,6E,8Z,10E,12E,14E,16E,18E)-19-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-1-[(1S,4R)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one
CID 162933258
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
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
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

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-4-[17-(hydroxymethyl)-19-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-4,8,13-trimethylnonadeca-2,4,6,8,10,12,14,16-octaen-18-ynoyl]-3,4-dimethylcyclopentan-1-one?
The IUPAC name of 3-(hydroxymethyl)-4-[17-(hydroxymethyl)-19-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-4,8,13-trimethylnonadeca-2,4,6,8,10,12,14,16-octaen-18-ynoyl]-3,4-dimethylcyclopentan-1-one (CID 162931265) is 3-(hydroxymethyl)-4-[17-(hydroxymethyl)-19-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-4,8,13-trimethylnonadeca-2,4,6,8,10,12,14,16-octaen-18-ynoyl]-3,4-dimethylcyclopentan-1-one.
What is the SMILES notation for 3-(hydroxymethyl)-4-[17-(hydroxymethyl)-19-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-4,8,13-trimethylnonadeca-2,4,6,8,10,12,14,16-octaen-18-ynoyl]-3,4-dimethylcyclopentan-1-one?
The canonical SMILES for 3-(hydroxymethyl)-4-[17-(hydroxymethyl)-19-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-4,8,13-trimethylnonadeca-2,4,6,8,10,12,14,16-octaen-18-ynoyl]-3,4-dimethylcyclopentan-1-one is CC(C=CC=C(C)C=CC(=O)C1(C)CC(=O)CC1(C)CO)=CC=CC=C(C)C=CC=C(C#CC1=C(C)CC(O)CC1(C)C)CO.
What is the InChIKey of 3-(hydroxymethyl)-4-[17-(hydroxymethyl)-19-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-4,8,13-trimethylnonadeca-2,4,6,8,10,12,14,16-octaen-18-ynoyl]-3,4-dimethylcyclopentan-1-one?
The InChIKey is BMDUTGJURITIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52O5/c1-29(15-11-16-31(3)19-22-37(45)40(8)26-35(44)25-39(40,7)28-42)13-9-10-14-30(2)17-12-18-33(27-41)20-21-36-32(4)23-34(43)24-38(36,5)6/h9-19,22,34,41-43H,23-28H2,1-8H3.
What are the key properties of 3-(hydroxymethyl)-4-[17-(hydroxymethyl)-19-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-4,8,13-trimethylnonadeca-2,4,6,8,10,12,14,16-octaen-18-ynoyl]-3,4-dimethylcyclopentan-1-one?
3-(hydroxymethyl)-4-[17-(hydroxymethyl)-19-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-4,8,13-trimethylnonadeca-2,4,6,8,10,12,14,16-octaen-18-ynoyl]-3,4-dimethylcyclopentan-1-one has a molecular weight of 612.85 g/mol, XLogP of 7.41, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-4-[17-(hydroxymethyl)-19-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-4,8,13-trimethylnonadeca-2,4,6,8,10,12,14,16-octaen-18-ynoyl]-3,4-dimethylcyclopentan-1-one is sourced from PubChem (CID 162931265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).