[(1S,9S,10R,12S,13R,16S,18S)-1-hydroxy-8,8,13-trimethyl-17-methylidene-16-[(1R)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-oxo-7-oxatetracyclo[10.7.0.03,9.013,18]nonadeca-2,4-dien-10-yl] acetate

C32H42O7 — CID 44628111

IUPAC[(1S,9S,10R,12S,13R,16S,18S)-1-hydroxy-8,8,13-trimethyl-17-methylidene-16-[(1R)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-oxo-7-oxatetracyclo[10.7.0.03,9.013,18]nonadeca-2,4-dien-10-yl] acetate
SMILESC=C1[C@H]([C@@H](C)[C@H]2CC=C(C)C(=O)O2)CC[C@]2(C)[C@H]1C[C@]1(O)C=C3C=CC(=O)OC(C)(C)[C@@H]3[C@H](OC(C)=O)C[C@@H]21
InChIInChI=1S/C32H42O7/c1-17-8-10-24(38-29(17)35)19(3)22-12-13-31(7)23(18(22)2)16-32(36)15-21-9-11-27(34)39-30(5,6)28(21)25(14-26(31)32)37-20(4)33/h8-9,11,15,19,22-26,28,36H,2,10,12-14,16H2,1,3-7H3/t19-,22-,23+,24-,25-,26+,28+,31-,32-/m1/s1
InChIKeyBVSAMPPWSKMOPZ-DIKWVSQDSA-N
MW538.68 g/mol
LogP4.99
Rot. Bonds3

About [(1S,9S,10R,12S,13R,16S,18S)-1-hydroxy-8,8,13-trimethyl-17-methylidene-16-[(1R)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-oxo-7-oxatetracyclo[10.7.0.03,9.013,18]nonadeca-2,4-dien-10-yl] acetate

[(1S,9S,10R,12S,13R,16S,18S)-1-hydroxy-8,8,13-trimethyl-17-methylidene-16-[(1R)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-oxo-7-oxatetracyclo[10.7.0.03,9.013,18]nonadeca-2,4-dien-10-yl] acetate (PubChem CID 44628111) has the molecular formula C32H42O7 and a molecular weight of 538.68 g/mol. Its IUPAC name is [(1S,9S,10R,12S,13R,16S,18S)-1-hydroxy-8,8,13-trimethyl-17-methylidene-16-[(1R)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-oxo-7-oxatetracyclo[10.7.0.03,9.013,18]nonadeca-2,4-dien-10-yl] acetate.

Molecular Properties

Compound Name[(1S,9S,10R,12S,13R,16S,18S)-1-hydroxy-8,8,13-trimethyl-17-methylidene-16-[(1R)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-oxo-7-oxatetracyclo[10.7.0.03,9.013,18]nonadeca-2,4-dien-10-yl] acetate
PubChem CID44628111
Molecular FormulaC32H42O7
Molecular Weight538.68 g/mol
Exact Mass538.29
IUPAC Name[(1S,9S,10R,12S,13R,16S,18S)-1-hydroxy-8,8,13-trimethyl-17-methylidene-16-[(1R)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-oxo-7-oxatetracyclo[10.7.0.03,9.013,18]nonadeca-2,4-dien-10-yl] acetate
SMILESC=C1[C@H]([C@@H](C)[C@H]2CC=C(C)C(=O)O2)CC[C@]2(C)[C@H]1C[C@]1(O)C=C3C=CC(=O)OC(C)(C)[C@@H]3[C@H](OC(C)=O)C[C@@H]21
InChIInChI=1S/C32H42O7/c1-17-8-10-24(38-29(17)35)19(3)22-12-13-31(7)23(18(22)2)16-32(36)15-21-9-11-27(34)39-30(5,6)28(21)25(14-26(31)32)37-20(4)33/h8-9,11,15,19,22-26,28,36H,2,10,12-14,16H2,1,3-7H3/t19-,22-,23+,24-,25-,26+,28+,31-,32-/m1/s1
InChIKeyBVSAMPPWSKMOPZ-DIKWVSQDSA-N
XLogP4.99
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.68
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,9S,10R,12S,13R,16S,18S)-1-hydroxy-8,8,13-trimethyl-17-methylidene-16-[(1R)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-oxo-7-oxatetracyclo[10.7.0.03,9.013,18]nonadeca-2,4-dien-10-yl] acetate with MolForge

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Related Compounds

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CID 24178992
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CID 24178993
CID 24178993
CID 11605382
CID 11605382
CID 11648913
CID 11648913
CID 13969079
CID 13969079
CID 14137626
CID 14137626
CID 9985134
CID 9985134
CID 24178896
CID 24178896
CID 24854383
CID 24854383

Frequently Asked Questions

What is the IUPAC name of [(1S,9S,10R,12S,13R,16S,18S)-1-hydroxy-8,8,13-trimethyl-17-methylidene-16-[(1R)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-oxo-7-oxatetracyclo[10.7.0.03,9.013,18]nonadeca-2,4-dien-10-yl] acetate?
The IUPAC name of [(1S,9S,10R,12S,13R,16S,18S)-1-hydroxy-8,8,13-trimethyl-17-methylidene-16-[(1R)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-oxo-7-oxatetracyclo[10.7.0.03,9.013,18]nonadeca-2,4-dien-10-yl] acetate (CID 44628111) is [(1S,9S,10R,12S,13R,16S,18S)-1-hydroxy-8,8,13-trimethyl-17-methylidene-16-[(1R)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-oxo-7-oxatetracyclo[10.7.0.03,9.013,18]nonadeca-2,4-dien-10-yl] acetate.
What is the SMILES notation for [(1S,9S,10R,12S,13R,16S,18S)-1-hydroxy-8,8,13-trimethyl-17-methylidene-16-[(1R)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-oxo-7-oxatetracyclo[10.7.0.03,9.013,18]nonadeca-2,4-dien-10-yl] acetate?
The canonical SMILES for [(1S,9S,10R,12S,13R,16S,18S)-1-hydroxy-8,8,13-trimethyl-17-methylidene-16-[(1R)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-oxo-7-oxatetracyclo[10.7.0.03,9.013,18]nonadeca-2,4-dien-10-yl] acetate is C=C1[C@H]([C@@H](C)[C@H]2CC=C(C)C(=O)O2)CC[C@]2(C)[C@H]1C[C@]1(O)C=C3C=CC(=O)OC(C)(C)[C@@H]3[C@H](OC(C)=O)C[C@@H]21.
What is the InChIKey of [(1S,9S,10R,12S,13R,16S,18S)-1-hydroxy-8,8,13-trimethyl-17-methylidene-16-[(1R)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-oxo-7-oxatetracyclo[10.7.0.03,9.013,18]nonadeca-2,4-dien-10-yl] acetate?
The InChIKey is BVSAMPPWSKMOPZ-DIKWVSQDSA-N. The full InChI is InChI=1S/C32H42O7/c1-17-8-10-24(38-29(17)35)19(3)22-12-13-31(7)23(18(22)2)16-32(36)15-21-9-11-27(34)39-30(5,6)28(21)25(14-26(31)32)37-20(4)33/h8-9,11,15,19,22-26,28,36H,2,10,12-14,16H2,1,3-7H3/t19-,22-,23+,24-,25-,26+,28+,31-,32-/m1/s1.
What are the key properties of [(1S,9S,10R,12S,13R,16S,18S)-1-hydroxy-8,8,13-trimethyl-17-methylidene-16-[(1R)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-oxo-7-oxatetracyclo[10.7.0.03,9.013,18]nonadeca-2,4-dien-10-yl] acetate?
[(1S,9S,10R,12S,13R,16S,18S)-1-hydroxy-8,8,13-trimethyl-17-methylidene-16-[(1R)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-oxo-7-oxatetracyclo[10.7.0.03,9.013,18]nonadeca-2,4-dien-10-yl] acetate has a molecular weight of 538.68 g/mol, XLogP of 4.99, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,9S,10R,12S,13R,16S,18S)-1-hydroxy-8,8,13-trimethyl-17-methylidene-16-[(1R)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-oxo-7-oxatetracyclo[10.7.0.03,9.013,18]nonadeca-2,4-dien-10-yl] acetate is sourced from PubChem (CID 44628111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).