[(1S,2R,7R,9S,11R,12R,15S,16R)-15-[(1S)-1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-12,15-dihydroxy-2-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-16-yl]methyl acetate

C30H40O9 — CID 164620664

IUPAC[(1S,2R,7R,9S,11R,12R,15S,16R)-15-[(1S)-1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-12,15-dihydroxy-2-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-16-yl]methyl acetate
SMILESCC(=O)OC[C@]12CC[C@H]3[C@@H](C[C@@H]4O[C@@]45CC=CC(=O)[C@]35C)[C@]1(O)CC[C@@]2(O)[C@@](C)(O)C1CC(C)=C(C)C(=O)O1
InChIInChI=1S/C30H40O9/c1-16-13-22(38-24(33)17(16)2)26(5,34)30(36)12-11-28(35)20-14-23-29(39-23)9-6-7-21(32)25(29,4)19(20)8-10-27(28,30)15-37-18(3)31/h6-7,19-20,22-23,34-36H,8-15H2,1-5H3/t19-,20+,22?,23-,25-,26-,27+,28+,29-,30+/m0/s1
InChIKeyGKMMNQCWGZRQTN-SGSIUKNASA-N
MW544.64 g/mol
LogP2.30
Rot. Bonds4

About [(1S,2R,7R,9S,11R,12R,15S,16R)-15-[(1S)-1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-12,15-dihydroxy-2-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-16-yl]methyl acetate

[(1S,2R,7R,9S,11R,12R,15S,16R)-15-[(1S)-1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-12,15-dihydroxy-2-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-16-yl]methyl acetate (PubChem CID 164620664) has the molecular formula C30H40O9 and a molecular weight of 544.64 g/mol. Its IUPAC name is [(1S,2R,7R,9S,11R,12R,15S,16R)-15-[(1S)-1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-12,15-dihydroxy-2-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-16-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,2R,7R,9S,11R,12R,15S,16R)-15-[(1S)-1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-12,15-dihydroxy-2-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-16-yl]methyl acetate
PubChem CID164620664
Molecular FormulaC30H40O9
Molecular Weight544.64 g/mol
Exact Mass544.27
IUPAC Name[(1S,2R,7R,9S,11R,12R,15S,16R)-15-[(1S)-1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-12,15-dihydroxy-2-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-16-yl]methyl acetate
SMILESCC(=O)OC[C@]12CC[C@H]3[C@@H](C[C@@H]4O[C@@]45CC=CC(=O)[C@]35C)[C@]1(O)CC[C@@]2(O)[C@@](C)(O)C1CC(C)=C(C)C(=O)O1
InChIInChI=1S/C30H40O9/c1-16-13-22(38-24(33)17(16)2)26(5,34)30(36)12-11-28(35)20-14-23-29(39-23)9-6-7-21(32)25(29,4)19(20)8-10-27(28,30)15-37-18(3)31/h6-7,19-20,22-23,34-36H,8-15H2,1-5H3/t19-,20+,22?,23-,25-,26-,27+,28+,29-,30+/m0/s1
InChIKeyGKMMNQCWGZRQTN-SGSIUKNASA-N
XLogP2.30
TPSA142.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.64
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1S,2R,7R,9S,11R,12R,15S,16R)-15-[(1S)-1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-12,15-dihydroxy-2-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-16-yl]methyl acetate with MolForge

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Related Compounds

[(1S,2R,6S,7S,9R,11R,12R,15S,16R)-6-acetyloxy-15-[(1S)-1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-12,15-dihydroxy-2-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-16-yl]methyl acetate
CID 153341805
[(8R,9S,10R,13R,14R,17S)-17-[1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-14,17-dihydroxy-10-methyl-1-oxo-2,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-13-yl]methyl acetate
CID 137490811
[(1S,2R,7S,9R,11S,12S,15S,16R)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-2-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-16-yl]methyl acetate
CID 11844626
(2R,7S,9R,15S,16S)-15-[(1S)-1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-15-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
CID 89409052
[(1S,2R,7S,9R,11R,12S,13S,15S,16R)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-12-hydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-13-yl] acetate
CID 155552191
[(4S,8R,9S,10R,13R,14R,17S)-17-[(1S)-1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-4,14,17-trihydroxy-10-methyl-1-oxo-4,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-13-yl]methyl acetate
CID 164621704
[(2R,6R,7S,9R,12R,15S,16S)-15-[(1S)-1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-12,15-dihydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-6-yl] acetate
CID 140961682
(2R,7S,9R,12R,15S,16S)-15-[(1S)-1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-12,15-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-ene-3,6-dione
CID 140961681
15-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-12,15-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one
CID 131751517
[2-[1-[(1S,2R,7S,9R,11R,12R,15S,16S)-12,15-dihydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl]-1-hydroxyethyl]-5-methyl-6-oxo-2,3-dihydropyran-4-yl]methyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate
CID 139481423
15-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-10,15-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
CID 592382
[(8R,9S,10R,13R,14R,15S,17S)-15-acetyloxy-17-[1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-14,17-dihydroxy-10-methyl-1-oxo-4,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-13-yl]methyl acetate
CID 137490857

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,7R,9S,11R,12R,15S,16R)-15-[(1S)-1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-12,15-dihydroxy-2-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-16-yl]methyl acetate?
The IUPAC name of [(1S,2R,7R,9S,11R,12R,15S,16R)-15-[(1S)-1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-12,15-dihydroxy-2-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-16-yl]methyl acetate (CID 164620664) is [(1S,2R,7R,9S,11R,12R,15S,16R)-15-[(1S)-1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-12,15-dihydroxy-2-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-16-yl]methyl acetate.
What is the SMILES notation for [(1S,2R,7R,9S,11R,12R,15S,16R)-15-[(1S)-1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-12,15-dihydroxy-2-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-16-yl]methyl acetate?
The canonical SMILES for [(1S,2R,7R,9S,11R,12R,15S,16R)-15-[(1S)-1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-12,15-dihydroxy-2-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-16-yl]methyl acetate is CC(=O)OC[C@]12CC[C@H]3[C@@H](C[C@@H]4O[C@@]45CC=CC(=O)[C@]35C)[C@]1(O)CC[C@@]2(O)[C@@](C)(O)C1CC(C)=C(C)C(=O)O1.
What is the InChIKey of [(1S,2R,7R,9S,11R,12R,15S,16R)-15-[(1S)-1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-12,15-dihydroxy-2-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-16-yl]methyl acetate?
The InChIKey is GKMMNQCWGZRQTN-SGSIUKNASA-N. The full InChI is InChI=1S/C30H40O9/c1-16-13-22(38-24(33)17(16)2)26(5,34)30(36)12-11-28(35)20-14-23-29(39-23)9-6-7-21(32)25(29,4)19(20)8-10-27(28,30)15-37-18(3)31/h6-7,19-20,22-23,34-36H,8-15H2,1-5H3/t19-,20+,22?,23-,25-,26-,27+,28+,29-,30+/m0/s1.
What are the key properties of [(1S,2R,7R,9S,11R,12R,15S,16R)-15-[(1S)-1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-12,15-dihydroxy-2-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-16-yl]methyl acetate?
[(1S,2R,7R,9S,11R,12R,15S,16R)-15-[(1S)-1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-12,15-dihydroxy-2-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-16-yl]methyl acetate has a molecular weight of 544.64 g/mol, XLogP of 2.30, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,7R,9S,11R,12R,15S,16R)-15-[(1S)-1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-12,15-dihydroxy-2-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-16-yl]methyl acetate is sourced from PubChem (CID 164620664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).