[(1R,2S,5S,7R,10R)-5-(cyclopropanecarbonyloxy)-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl]methyl cyclopropanecarboxylate

C33H39NO7 — CID 71142282

IUPAC[(1R,2S,5S,7R,10R)-5-(cyclopropanecarbonyloxy)-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl]methyl cyclopropanecarboxylate
SMILESCC1(COC(=O)C2CC2)[C@@H](OC(=O)C2CC2)CC[C@]2(C)[C@H]3Cc4c(cc(-c5cccnc5)oc4=O)O[C@]3(C)CC[C@@H]12
InChIInChI=1S/C33H39NO7/c1-31-12-11-27(40-29(36)20-8-9-20)32(2,18-38-28(35)19-6-7-19)25(31)10-13-33(3)26(31)15-22-24(41-33)16-23(39-30(22)37)21-5-4-14-34-17-21/h4-5,14,16-17,19-20,25-27H,6-13,15,18H2,1-3H3/t25-,26-,27+,31+,32?,33-/m1/s1
InChIKeyLDHOFULNJXLNFG-MACWVKAESA-N
MW561.68 g/mol
LogP5.50
Rot. Bonds6

About [(1R,2S,5S,7R,10R)-5-(cyclopropanecarbonyloxy)-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl]methyl cyclopropanecarboxylate

[(1R,2S,5S,7R,10R)-5-(cyclopropanecarbonyloxy)-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl]methyl cyclopropanecarboxylate (PubChem CID 71142282) has the molecular formula C33H39NO7 and a molecular weight of 561.68 g/mol. Its IUPAC name is [(1R,2S,5S,7R,10R)-5-(cyclopropanecarbonyloxy)-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl]methyl cyclopropanecarboxylate.

Molecular Properties

Compound Name[(1R,2S,5S,7R,10R)-5-(cyclopropanecarbonyloxy)-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl]methyl cyclopropanecarboxylate
PubChem CID71142282
Molecular FormulaC33H39NO7
Molecular Weight561.68 g/mol
Exact Mass561.27
IUPAC Name[(1R,2S,5S,7R,10R)-5-(cyclopropanecarbonyloxy)-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl]methyl cyclopropanecarboxylate
SMILESCC1(COC(=O)C2CC2)[C@@H](OC(=O)C2CC2)CC[C@]2(C)[C@H]3Cc4c(cc(-c5cccnc5)oc4=O)O[C@]3(C)CC[C@@H]12
InChIInChI=1S/C33H39NO7/c1-31-12-11-27(40-29(36)20-8-9-20)32(2,18-38-28(35)19-6-7-19)25(31)10-13-33(3)26(31)15-22-24(41-33)16-23(39-30(22)37)21-5-4-14-34-17-21/h4-5,14,16-17,19-20,25-27H,6-13,15,18H2,1-3H3/t25-,26-,27+,31+,32?,33-/m1/s1
InChIKeyLDHOFULNJXLNFG-MACWVKAESA-N
XLogP5.50
TPSA104.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.68
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(1R,2S,5S,7R,10R)-5-(cyclopropanecarbonyloxy)-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl]methyl cyclopropanecarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5S,7R,10R)-5-(cyclopropanecarbonyloxy)-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl]methyl cyclopropanecarboxylate?
The IUPAC name of [(1R,2S,5S,7R,10R)-5-(cyclopropanecarbonyloxy)-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl]methyl cyclopropanecarboxylate (CID 71142282) is [(1R,2S,5S,7R,10R)-5-(cyclopropanecarbonyloxy)-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl]methyl cyclopropanecarboxylate.
What is the SMILES notation for [(1R,2S,5S,7R,10R)-5-(cyclopropanecarbonyloxy)-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl]methyl cyclopropanecarboxylate?
The canonical SMILES for [(1R,2S,5S,7R,10R)-5-(cyclopropanecarbonyloxy)-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl]methyl cyclopropanecarboxylate is CC1(COC(=O)C2CC2)[C@@H](OC(=O)C2CC2)CC[C@]2(C)[C@H]3Cc4c(cc(-c5cccnc5)oc4=O)O[C@]3(C)CC[C@@H]12.
What is the InChIKey of [(1R,2S,5S,7R,10R)-5-(cyclopropanecarbonyloxy)-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl]methyl cyclopropanecarboxylate?
The InChIKey is LDHOFULNJXLNFG-MACWVKAESA-N. The full InChI is InChI=1S/C33H39NO7/c1-31-12-11-27(40-29(36)20-8-9-20)32(2,18-38-28(35)19-6-7-19)25(31)10-13-33(3)26(31)15-22-24(41-33)16-23(39-30(22)37)21-5-4-14-34-17-21/h4-5,14,16-17,19-20,25-27H,6-13,15,18H2,1-3H3/t25-,26-,27+,31+,32?,33-/m1/s1.
What are the key properties of [(1R,2S,5S,7R,10R)-5-(cyclopropanecarbonyloxy)-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl]methyl cyclopropanecarboxylate?
[(1R,2S,5S,7R,10R)-5-(cyclopropanecarbonyloxy)-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl]methyl cyclopropanecarboxylate has a molecular weight of 561.68 g/mol, XLogP of 5.50, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5S,7R,10R)-5-(cyclopropanecarbonyloxy)-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl]methyl cyclopropanecarboxylate is sourced from PubChem (CID 71142282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).