[2-[1-(2,16-dimethyl-3-oxo-6-propoxy-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl)ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate

C33H46O7 — CID 90987835

IUPAC[2-[1-(2,16-dimethyl-3-oxo-6-propoxy-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl)ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate
SMILESCCCOC1C=CC(=O)C2(C)C3CCC4(C)C(C(C)C5CC(C)=C(COC(C)=O)C(=O)O5)CCC4C3CC3OC132
InChIInChI=1S/C33H46O7/c1-7-14-37-28-11-10-27(35)32(6)25-12-13-31(5)23(8-9-24(31)21(25)16-29-33(28,32)40-29)19(3)26-15-18(2)22(30(36)39-26)17-38-20(4)34/h10-11,19,21,23-26,28-29H,7-9,12-17H2,1-6H3
InChIKeyCVGHQIZCZAMFKD-UHFFFAOYSA-N
MW554.72 g/mol
LogP5.36
Rot. Bonds7

About [2-[1-(2,16-dimethyl-3-oxo-6-propoxy-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl)ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate

[2-[1-(2,16-dimethyl-3-oxo-6-propoxy-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl)ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate (PubChem CID 90987835) has the molecular formula C33H46O7 and a molecular weight of 554.72 g/mol. Its IUPAC name is [2-[1-(2,16-dimethyl-3-oxo-6-propoxy-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl)ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate.

Molecular Properties

Compound Name[2-[1-(2,16-dimethyl-3-oxo-6-propoxy-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl)ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate
PubChem CID90987835
Molecular FormulaC33H46O7
Molecular Weight554.72 g/mol
Exact Mass554.32
IUPAC Name[2-[1-(2,16-dimethyl-3-oxo-6-propoxy-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl)ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate
SMILESCCCOC1C=CC(=O)C2(C)C3CCC4(C)C(C(C)C5CC(C)=C(COC(C)=O)C(=O)O5)CCC4C3CC3OC132
InChIInChI=1S/C33H46O7/c1-7-14-37-28-11-10-27(35)32(6)25-12-13-31(5)23(8-9-24(31)21(25)16-29-33(28,32)40-29)19(3)26-15-18(2)22(30(36)39-26)17-38-20(4)34/h10-11,19,21,23-26,28-29H,7-9,12-17H2,1-6H3
InChIKeyCVGHQIZCZAMFKD-UHFFFAOYSA-N
XLogP5.36
TPSA91.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.72
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [2-[1-(2,16-dimethyl-3-oxo-6-propoxy-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl)ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-2-[(1S)-1-[(1S,2R,6S,7S,9R,11S,12S,15R,16S)-6-(furan-2-carbonyloxy)-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl]ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl furan-2-carboxylate
CID 156831798
[(2R)-2-[(1S)-1-[(1S,2R,5S,6S,7R,9R,11S,12S,15R,16S)-5,6-dihydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl]ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate
CID 66572352
[(2R,6S,9R,16S)-2,16-dimethyl-15-[(1S)-1-[4-methyl-6-oxo-5-(sulfooxymethyl)-2,3-dihydropyran-2-yl]ethyl]-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-6-yl] hydrogen sulfate
CID 45111620
[(2R)-2-[(1S)-1-[(1S,2S,6S,7S,9R,11S,12S,15R,16S)-2-(acetyloxymethyl)-6-(dimethylcarbamoyloxy)-16-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl]ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate
CID 72544434
[(2R)-2-[(1S)-1-[(1S,2R,6S,7S,9R,11S,12S,15R,16S,17R)-6,17-diacetyloxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl]ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate
CID 90670457
(2R,6R,7R,9R,16S)-6-hydroxy-15-[(1S)-1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
CID 58443792
(1S,2R,6S,7R,9R,11S,16S)-6-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
CID 5287384
(1R,2R,6S,7R,9R,11R,12S,15S,16S)-6-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
CID 163048254
[(2R)-2-[(1S)-1-[(6R,8S,9S,10R,13S,14S,17R)-6-hydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate
CID 23253884
[(2S)-2-[(1R)-1-[(1S,2R,6S,7S,9R,11S,12S,15S,16S)-6-acetyloxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl]-1-hydroxyethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate
CID 162928608
[(1S,2R,6S,7R,9R,11S,12S,15R,16S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-2-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-16-yl]methyl acetate
CID 163091634
(2R,5S,6S,7R,9R,16S)-5,6-dihydroxy-15-[(1S)-1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one
CID 11409195

Frequently Asked Questions

What is the IUPAC name of [2-[1-(2,16-dimethyl-3-oxo-6-propoxy-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl)ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate?
The IUPAC name of [2-[1-(2,16-dimethyl-3-oxo-6-propoxy-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl)ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate (CID 90987835) is [2-[1-(2,16-dimethyl-3-oxo-6-propoxy-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl)ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate.
What is the SMILES notation for [2-[1-(2,16-dimethyl-3-oxo-6-propoxy-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl)ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate?
The canonical SMILES for [2-[1-(2,16-dimethyl-3-oxo-6-propoxy-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl)ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate is CCCOC1C=CC(=O)C2(C)C3CCC4(C)C(C(C)C5CC(C)=C(COC(C)=O)C(=O)O5)CCC4C3CC3OC132.
What is the InChIKey of [2-[1-(2,16-dimethyl-3-oxo-6-propoxy-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl)ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate?
The InChIKey is CVGHQIZCZAMFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46O7/c1-7-14-37-28-11-10-27(35)32(6)25-12-13-31(5)23(8-9-24(31)21(25)16-29-33(28,32)40-29)19(3)26-15-18(2)22(30(36)39-26)17-38-20(4)34/h10-11,19,21,23-26,28-29H,7-9,12-17H2,1-6H3.
What are the key properties of [2-[1-(2,16-dimethyl-3-oxo-6-propoxy-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl)ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate?
[2-[1-(2,16-dimethyl-3-oxo-6-propoxy-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl)ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate has a molecular weight of 554.72 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(2,16-dimethyl-3-oxo-6-propoxy-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl)ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate is sourced from PubChem (CID 90987835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).