[(1S,2S,5S,6R,7R,10R,18R)-5-(cyclopropanecarbonyloxy)-18-hydroxy-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

C33H39NO8 — CID 143979658

IUPAC[(1S,2S,5S,6R,7R,10R,18R)-5-(cyclopropanecarbonyloxy)-18-hydroxy-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
SMILESC[C@]1(COC(=O)C2CC2)[C@@H]2CC[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(=O)C1CC1
InChIInChI=1S/C33H39NO8/c1-31-12-11-24(41-29(37)19-8-9-19)32(2,17-39-28(36)18-6-7-18)23(31)10-13-33(3)27(31)26(35)25-22(42-33)15-21(40-30(25)38)20-5-4-14-34-16-20/h4-5,14-16,18-19,23-24,26-27,35H,6-13,17H2,1-3H3/t23-,24+,26+,27-,31+,32+,33-/m1/s1
InChIKeyUXGSVBMVNJIVEQ-VWRAGBSYSA-N
MW577.67 g/mol
LogP4.99
Rot. Bonds6

About [(1S,2S,5S,6R,7R,10R,18R)-5-(cyclopropanecarbonyloxy)-18-hydroxy-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

[(1S,2S,5S,6R,7R,10R,18R)-5-(cyclopropanecarbonyloxy)-18-hydroxy-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 143979658) has the molecular formula C33H39NO8 and a molecular weight of 577.67 g/mol. Its IUPAC name is [(1S,2S,5S,6R,7R,10R,18R)-5-(cyclopropanecarbonyloxy)-18-hydroxy-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[(1S,2S,5S,6R,7R,10R,18R)-5-(cyclopropanecarbonyloxy)-18-hydroxy-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 CID143979658
Molecular FormulaC33H39NO8
Molecular Weight577.67 g/mol
Exact Mass577.27
IUPAC Name[(1S,2S,5S,6R,7R,10R,18R)-5-(cyclopropanecarbonyloxy)-18-hydroxy-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
SMILESC[C@]1(COC(=O)C2CC2)[C@@H]2CC[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(=O)C1CC1
InChIInChI=1S/C33H39NO8/c1-31-12-11-24(41-29(37)19-8-9-19)32(2,17-39-28(36)18-6-7-18)23(31)10-13-33(3)27(31)26(35)25-22(42-33)15-21(40-30(25)38)20-5-4-14-34-16-20/h4-5,14-16,18-19,23-24,26-27,35H,6-13,17H2,1-3H3/t23-,24+,26+,27-,31+,32+,33-/m1/s1
InChIKeyUXGSVBMVNJIVEQ-VWRAGBSYSA-N
XLogP4.99
TPSA125.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.67
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(1S,2S,5S,6R,7R,10R,18R)-5-(cyclopropanecarbonyloxy)-18-hydroxy-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 [(1S,2S,5S,6R,7R,10R,18R)-5-(cyclopropanecarbonyloxy)-18-hydroxy-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 [(1S,2S,5S,6R,7R,10R,18R)-5-(cyclopropanecarbonyloxy)-18-hydroxy-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 143979658) is [(1S,2S,5S,6R,7R,10R,18R)-5-(cyclopropanecarbonyloxy)-18-hydroxy-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 [(1S,2S,5S,6R,7R,10R,18R)-5-(cyclopropanecarbonyloxy)-18-hydroxy-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 [(1S,2S,5S,6R,7R,10R,18R)-5-(cyclopropanecarbonyloxy)-18-hydroxy-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 C[C@]1(COC(=O)C2CC2)[C@@H]2CC[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(=O)C1CC1.
What is the InChIKey of [(1S,2S,5S,6R,7R,10R,18R)-5-(cyclopropanecarbonyloxy)-18-hydroxy-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 UXGSVBMVNJIVEQ-VWRAGBSYSA-N. The full InChI is InChI=1S/C33H39NO8/c1-31-12-11-24(41-29(37)19-8-9-19)32(2,17-39-28(36)18-6-7-18)23(31)10-13-33(3)27(31)26(35)25-22(42-33)15-21(40-30(25)38)20-5-4-14-34-16-20/h4-5,14-16,18-19,23-24,26-27,35H,6-13,17H2,1-3H3/t23-,24+,26+,27-,31+,32+,33-/m1/s1.
What are the key properties of [(1S,2S,5S,6R,7R,10R,18R)-5-(cyclopropanecarbonyloxy)-18-hydroxy-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?
[(1S,2S,5S,6R,7R,10R,18R)-5-(cyclopropanecarbonyloxy)-18-hydroxy-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 577.67 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5S,6R,7R,10R,18R)-5-(cyclopropanecarbonyloxy)-18-hydroxy-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 143979658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).