1-O-methyl 3-O-[(2S,11R,12S,16R)-1,6,10-trihydroxy-9-(hydroxymethyl)-4,13,13,16-tetramethyl-14-(2-methylbutanoyloxy)-5-oxo-8-oxapentacyclo[9.5.0.02,6.07,9.012,14]hexadec-3-en-15-yl] propanedioate

C29H40O12 — CID 86303965

IUPAC1-O-methyl 3-O-[(2S,11R,12S,16R)-1,6,10-trihydroxy-9-(hydroxymethyl)-4,13,13,16-tetramethyl-14-(2-methylbutanoyloxy)-5-oxo-8-oxapentacyclo[9.5.0.02,6.07,9.012,14]hexadec-3-en-15-yl] propanedioate
SMILESCCC(C)C(=O)OC12C(OC(=O)CC(=O)OC)[C@@H](C)C3(O)[C@@H]4C=C(C)C(=O)C4(O)C4OC4(CO)C(O)[C@H]3[C@H]1C2(C)C
InChIInChI=1S/C29H40O12/c1-8-12(2)23(35)40-29-19(25(29,5)6)18-21(34)26(11-30)24(41-26)28(37)15(9-13(3)20(28)33)27(18,36)14(4)22(29)39-17(32)10-16(31)38-7/h9,12,14-15,18-19,21-22,24,30,34,36-37H,8,10-11H2,1-7H3/t12?,14-,15+,18-,19+,21?,22?,24?,26?,27?,28?,29?/m1/s1
InChIKeyFPGSQEHEJYVRPT-YBGGNRLCSA-N
MW580.63 g/mol
LogP-0.18
Rot. Bonds7

About 1-O-methyl 3-O-[(2S,11R,12S,16R)-1,6,10-trihydroxy-9-(hydroxymethyl)-4,13,13,16-tetramethyl-14-(2-methylbutanoyloxy)-5-oxo-8-oxapentacyclo[9.5.0.02,6.07,9.012,14]hexadec-3-en-15-yl] propanedioate

1-O-methyl 3-O-[(2S,11R,12S,16R)-1,6,10-trihydroxy-9-(hydroxymethyl)-4,13,13,16-tetramethyl-14-(2-methylbutanoyloxy)-5-oxo-8-oxapentacyclo[9.5.0.02,6.07,9.012,14]hexadec-3-en-15-yl] propanedioate (PubChem CID 86303965) has the molecular formula C29H40O12 and a molecular weight of 580.63 g/mol. Its IUPAC name is 1-O-methyl 3-O-[(2S,11R,12S,16R)-1,6,10-trihydroxy-9-(hydroxymethyl)-4,13,13,16-tetramethyl-14-(2-methylbutanoyloxy)-5-oxo-8-oxapentacyclo[9.5.0.02,6.07,9.012,14]hexadec-3-en-15-yl] propanedioate.

Molecular Properties

Compound Name1-O-methyl 3-O-[(2S,11R,12S,16R)-1,6,10-trihydroxy-9-(hydroxymethyl)-4,13,13,16-tetramethyl-14-(2-methylbutanoyloxy)-5-oxo-8-oxapentacyclo[9.5.0.02,6.07,9.012,14]hexadec-3-en-15-yl] propanedioate
PubChem CID86303965
Molecular FormulaC29H40O12
Molecular Weight580.63 g/mol
Exact Mass580.25
IUPAC Name1-O-methyl 3-O-[(2S,11R,12S,16R)-1,6,10-trihydroxy-9-(hydroxymethyl)-4,13,13,16-tetramethyl-14-(2-methylbutanoyloxy)-5-oxo-8-oxapentacyclo[9.5.0.02,6.07,9.012,14]hexadec-3-en-15-yl] propanedioate
SMILESCCC(C)C(=O)OC12C(OC(=O)CC(=O)OC)[C@@H](C)C3(O)[C@@H]4C=C(C)C(=O)C4(O)C4OC4(CO)C(O)[C@H]3[C@H]1C2(C)C
InChIInChI=1S/C29H40O12/c1-8-12(2)23(35)40-29-19(25(29,5)6)18-21(34)26(11-30)24(41-26)28(37)15(9-13(3)20(28)33)27(18,36)14(4)22(29)39-17(32)10-16(31)38-7/h9,12,14-15,18-19,21-22,24,30,34,36-37H,8,10-11H2,1-7H3/t12?,14-,15+,18-,19+,21?,22?,24?,26?,27?,28?,29?/m1/s1
InChIKeyFPGSQEHEJYVRPT-YBGGNRLCSA-N
XLogP-0.18
TPSA189.42 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.63
LogP ≤ 5-0.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 3-O-[(2S,11R,12S,16R)-1,6,10-trihydroxy-9-(hydroxymethyl)-4,13,13,16-tetramethyl-14-(2-methylbutanoyloxy)-5-oxo-8-oxapentacyclo[9.5.0.02,6.07,9.012,14]hexadec-3-en-15-yl] propanedioate?
The IUPAC name of 1-O-methyl 3-O-[(2S,11R,12S,16R)-1,6,10-trihydroxy-9-(hydroxymethyl)-4,13,13,16-tetramethyl-14-(2-methylbutanoyloxy)-5-oxo-8-oxapentacyclo[9.5.0.02,6.07,9.012,14]hexadec-3-en-15-yl] propanedioate (CID 86303965) is 1-O-methyl 3-O-[(2S,11R,12S,16R)-1,6,10-trihydroxy-9-(hydroxymethyl)-4,13,13,16-tetramethyl-14-(2-methylbutanoyloxy)-5-oxo-8-oxapentacyclo[9.5.0.02,6.07,9.012,14]hexadec-3-en-15-yl] propanedioate.
What is the SMILES notation for 1-O-methyl 3-O-[(2S,11R,12S,16R)-1,6,10-trihydroxy-9-(hydroxymethyl)-4,13,13,16-tetramethyl-14-(2-methylbutanoyloxy)-5-oxo-8-oxapentacyclo[9.5.0.02,6.07,9.012,14]hexadec-3-en-15-yl] propanedioate?
The canonical SMILES for 1-O-methyl 3-O-[(2S,11R,12S,16R)-1,6,10-trihydroxy-9-(hydroxymethyl)-4,13,13,16-tetramethyl-14-(2-methylbutanoyloxy)-5-oxo-8-oxapentacyclo[9.5.0.02,6.07,9.012,14]hexadec-3-en-15-yl] propanedioate is CCC(C)C(=O)OC12C(OC(=O)CC(=O)OC)[C@@H](C)C3(O)[C@@H]4C=C(C)C(=O)C4(O)C4OC4(CO)C(O)[C@H]3[C@H]1C2(C)C.
What is the InChIKey of 1-O-methyl 3-O-[(2S,11R,12S,16R)-1,6,10-trihydroxy-9-(hydroxymethyl)-4,13,13,16-tetramethyl-14-(2-methylbutanoyloxy)-5-oxo-8-oxapentacyclo[9.5.0.02,6.07,9.012,14]hexadec-3-en-15-yl] propanedioate?
The InChIKey is FPGSQEHEJYVRPT-YBGGNRLCSA-N. The full InChI is InChI=1S/C29H40O12/c1-8-12(2)23(35)40-29-19(25(29,5)6)18-21(34)26(11-30)24(41-26)28(37)15(9-13(3)20(28)33)27(18,36)14(4)22(29)39-17(32)10-16(31)38-7/h9,12,14-15,18-19,21-22,24,30,34,36-37H,8,10-11H2,1-7H3/t12?,14-,15+,18-,19+,21?,22?,24?,26?,27?,28?,29?/m1/s1.
What are the key properties of 1-O-methyl 3-O-[(2S,11R,12S,16R)-1,6,10-trihydroxy-9-(hydroxymethyl)-4,13,13,16-tetramethyl-14-(2-methylbutanoyloxy)-5-oxo-8-oxapentacyclo[9.5.0.02,6.07,9.012,14]hexadec-3-en-15-yl] propanedioate?
1-O-methyl 3-O-[(2S,11R,12S,16R)-1,6,10-trihydroxy-9-(hydroxymethyl)-4,13,13,16-tetramethyl-14-(2-methylbutanoyloxy)-5-oxo-8-oxapentacyclo[9.5.0.02,6.07,9.012,14]hexadec-3-en-15-yl] propanedioate has a molecular weight of 580.63 g/mol, XLogP of -0.18, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 3-O-[(2S,11R,12S,16R)-1,6,10-trihydroxy-9-(hydroxymethyl)-4,13,13,16-tetramethyl-14-(2-methylbutanoyloxy)-5-oxo-8-oxapentacyclo[9.5.0.02,6.07,9.012,14]hexadec-3-en-15-yl] propanedioate is sourced from PubChem (CID 86303965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).