[(1S,2S,6S,7R,12S,14S,15R,16R)-1,6,15-trihydroxy-7-(methoxymethyl)-4,9,9,13,13,16-hexamethyl-5-oxo-8,10-dioxatetracyclo[9.5.0.02,6.012,14]hexadec-3-en-14-yl] (2S)-2-methylbutanoate

C27H42O9 — CID 129161356

IUPAC[(1S,2S,6S,7R,12S,14S,15R,16R)-1,6,15-trihydroxy-7-(methoxymethyl)-4,9,9,13,13,16-hexamethyl-5-oxo-8,10-dioxatetracyclo[9.5.0.02,6.012,14]hexadec-3-en-14-yl] (2S)-2-methylbutanoate
SMILESCC[C@H](C)C(=O)O[C@@]12[C@H](O)[C@@H](C)[C@@]3(O)C(OC(C)(C)O[C@H](COC)[C@]4(O)C(=O)C(C)=C[C@H]43)[C@@H]1C2(C)C
InChIInChI=1S/C27H42O9/c1-10-13(2)22(30)36-27-18(23(27,5)6)21-25(31,15(4)20(27)29)16-11-14(3)19(28)26(16,32)17(12-33-9)34-24(7,8)35-21/h11,13,15-18,20-21,29,31-32H,10,12H2,1-9H3/t13-,15+,16-,17+,18+,20+,21?,25-,26-,27+/m0/s1
InChIKeyKIOFZMWTFMTWOY-OLWQXSRWSA-N
MW510.62 g/mol
LogP1.75
Rot. Bonds5

About [(1S,2S,6S,7R,12S,14S,15R,16R)-1,6,15-trihydroxy-7-(methoxymethyl)-4,9,9,13,13,16-hexamethyl-5-oxo-8,10-dioxatetracyclo[9.5.0.02,6.012,14]hexadec-3-en-14-yl] (2S)-2-methylbutanoate

[(1S,2S,6S,7R,12S,14S,15R,16R)-1,6,15-trihydroxy-7-(methoxymethyl)-4,9,9,13,13,16-hexamethyl-5-oxo-8,10-dioxatetracyclo[9.5.0.02,6.012,14]hexadec-3-en-14-yl] (2S)-2-methylbutanoate (PubChem CID 129161356) has the molecular formula C27H42O9 and a molecular weight of 510.62 g/mol. Its IUPAC name is [(1S,2S,6S,7R,12S,14S,15R,16R)-1,6,15-trihydroxy-7-(methoxymethyl)-4,9,9,13,13,16-hexamethyl-5-oxo-8,10-dioxatetracyclo[9.5.0.02,6.012,14]hexadec-3-en-14-yl] (2S)-2-methylbutanoate.

Molecular Properties

Compound Name[(1S,2S,6S,7R,12S,14S,15R,16R)-1,6,15-trihydroxy-7-(methoxymethyl)-4,9,9,13,13,16-hexamethyl-5-oxo-8,10-dioxatetracyclo[9.5.0.02,6.012,14]hexadec-3-en-14-yl] (2S)-2-methylbutanoate
PubChem CID129161356
Molecular FormulaC27H42O9
Molecular Weight510.62 g/mol
Exact Mass510.28
IUPAC Name[(1S,2S,6S,7R,12S,14S,15R,16R)-1,6,15-trihydroxy-7-(methoxymethyl)-4,9,9,13,13,16-hexamethyl-5-oxo-8,10-dioxatetracyclo[9.5.0.02,6.012,14]hexadec-3-en-14-yl] (2S)-2-methylbutanoate
SMILESCC[C@H](C)C(=O)O[C@@]12[C@H](O)[C@@H](C)[C@@]3(O)C(OC(C)(C)O[C@H](COC)[C@]4(O)C(=O)C(C)=C[C@H]43)[C@@H]1C2(C)C
InChIInChI=1S/C27H42O9/c1-10-13(2)22(30)36-27-18(23(27,5)6)21-25(31,15(4)20(27)29)16-11-14(3)19(28)26(16,32)17(12-33-9)34-24(7,8)35-21/h11,13,15-18,20-21,29,31-32H,10,12H2,1-9H3/t13-,15+,16-,17+,18+,20+,21?,25-,26-,27+/m0/s1
InChIKeyKIOFZMWTFMTWOY-OLWQXSRWSA-N
XLogP1.75
TPSA131.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.62
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(1S,2S,6S,7R,12S,14S,15R,16R)-1,6,15-trihydroxy-7-(methoxymethyl)-4,9,9,13,13,16-hexamethyl-5-oxo-8,10-dioxatetracyclo[9.5.0.02,6.012,14]hexadec-3-en-14-yl] (2S)-2-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,6S,7R,12S,14S,15R,16R)-1,6,15-trihydroxy-7-(methoxymethyl)-4,9,9,13,13,16-hexamethyl-5-oxo-8,10-dioxatetracyclo[9.5.0.02,6.012,14]hexadec-3-en-14-yl] (2S)-2-methylbutanoate?
The IUPAC name of [(1S,2S,6S,7R,12S,14S,15R,16R)-1,6,15-trihydroxy-7-(methoxymethyl)-4,9,9,13,13,16-hexamethyl-5-oxo-8,10-dioxatetracyclo[9.5.0.02,6.012,14]hexadec-3-en-14-yl] (2S)-2-methylbutanoate (CID 129161356) is [(1S,2S,6S,7R,12S,14S,15R,16R)-1,6,15-trihydroxy-7-(methoxymethyl)-4,9,9,13,13,16-hexamethyl-5-oxo-8,10-dioxatetracyclo[9.5.0.02,6.012,14]hexadec-3-en-14-yl] (2S)-2-methylbutanoate.
What is the SMILES notation for [(1S,2S,6S,7R,12S,14S,15R,16R)-1,6,15-trihydroxy-7-(methoxymethyl)-4,9,9,13,13,16-hexamethyl-5-oxo-8,10-dioxatetracyclo[9.5.0.02,6.012,14]hexadec-3-en-14-yl] (2S)-2-methylbutanoate?
The canonical SMILES for [(1S,2S,6S,7R,12S,14S,15R,16R)-1,6,15-trihydroxy-7-(methoxymethyl)-4,9,9,13,13,16-hexamethyl-5-oxo-8,10-dioxatetracyclo[9.5.0.02,6.012,14]hexadec-3-en-14-yl] (2S)-2-methylbutanoate is CC[C@H](C)C(=O)O[C@@]12[C@H](O)[C@@H](C)[C@@]3(O)C(OC(C)(C)O[C@H](COC)[C@]4(O)C(=O)C(C)=C[C@H]43)[C@@H]1C2(C)C.
What is the InChIKey of [(1S,2S,6S,7R,12S,14S,15R,16R)-1,6,15-trihydroxy-7-(methoxymethyl)-4,9,9,13,13,16-hexamethyl-5-oxo-8,10-dioxatetracyclo[9.5.0.02,6.012,14]hexadec-3-en-14-yl] (2S)-2-methylbutanoate?
The InChIKey is KIOFZMWTFMTWOY-OLWQXSRWSA-N. The full InChI is InChI=1S/C27H42O9/c1-10-13(2)22(30)36-27-18(23(27,5)6)21-25(31,15(4)20(27)29)16-11-14(3)19(28)26(16,32)17(12-33-9)34-24(7,8)35-21/h11,13,15-18,20-21,29,31-32H,10,12H2,1-9H3/t13-,15+,16-,17+,18+,20+,21?,25-,26-,27+/m0/s1.
What are the key properties of [(1S,2S,6S,7R,12S,14S,15R,16R)-1,6,15-trihydroxy-7-(methoxymethyl)-4,9,9,13,13,16-hexamethyl-5-oxo-8,10-dioxatetracyclo[9.5.0.02,6.012,14]hexadec-3-en-14-yl] (2S)-2-methylbutanoate?
[(1S,2S,6S,7R,12S,14S,15R,16R)-1,6,15-trihydroxy-7-(methoxymethyl)-4,9,9,13,13,16-hexamethyl-5-oxo-8,10-dioxatetracyclo[9.5.0.02,6.012,14]hexadec-3-en-14-yl] (2S)-2-methylbutanoate has a molecular weight of 510.62 g/mol, XLogP of 1.75, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,6S,7R,12S,14S,15R,16R)-1,6,15-trihydroxy-7-(methoxymethyl)-4,9,9,13,13,16-hexamethyl-5-oxo-8,10-dioxatetracyclo[9.5.0.02,6.012,14]hexadec-3-en-14-yl] (2S)-2-methylbutanoate is sourced from PubChem (CID 129161356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).