[(1S,2S,5S,6R,7R,9S,10S,18R)-5,9,18-triacetyloxy-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 acetate

C33H39NO11 — CID 10722613

IUPAC[(1S,2S,5S,6R,7R,9S,10S,18R)-5,9,18-triacetyloxy-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 acetate
SMILESCC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(C)=O)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](OC(C)=O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(C)=O
InChIInChI=1S/C33H39NO11/c1-17(35)40-16-32(6)24-14-26(42-19(3)37)33(7)29(31(24,5)11-10-25(32)41-18(2)36)28(43-20(4)38)27-23(45-33)13-22(44-30(27)39)21-9-8-12-34-15-21/h8-9,12-13,15,24-26,28-29H,10-11,14,16H2,1-7H3/t24-,25+,26+,28+,29-,31+,32+,33-/m1/s1
InChIKeyYFPHVKOIVCGPQD-YIGCTRRJSA-N
MW625.67 g/mol
LogP4.33
Rot. Bonds6

About [(1S,2S,5S,6R,7R,9S,10S,18R)-5,9,18-triacetyloxy-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 acetate

[(1S,2S,5S,6R,7R,9S,10S,18R)-5,9,18-triacetyloxy-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 acetate (PubChem CID 10722613) has the molecular formula C33H39NO11 and a molecular weight of 625.67 g/mol. Its IUPAC name is [(1S,2S,5S,6R,7R,9S,10S,18R)-5,9,18-triacetyloxy-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 acetate.

Molecular Properties

Compound Name[(1S,2S,5S,6R,7R,9S,10S,18R)-5,9,18-triacetyloxy-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 acetate
PubChem CID10722613
Molecular FormulaC33H39NO11
Molecular Weight625.67 g/mol
Exact Mass625.25
IUPAC Name[(1S,2S,5S,6R,7R,9S,10S,18R)-5,9,18-triacetyloxy-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 acetate
SMILESCC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(C)=O)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](OC(C)=O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(C)=O
InChIInChI=1S/C33H39NO11/c1-17(35)40-16-32(6)24-14-26(42-19(3)37)33(7)29(31(24,5)11-10-25(32)41-18(2)36)28(43-20(4)38)27-23(45-33)13-22(44-30(27)39)21-9-8-12-34-15-21/h8-9,12-13,15,24-26,28-29H,10-11,14,16H2,1-7H3/t24-,25+,26+,28+,29-,31+,32+,33-/m1/s1
InChIKeyYFPHVKOIVCGPQD-YIGCTRRJSA-N
XLogP4.33
TPSA157.53 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.67
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(1S,2S,5S,6R,7R,9S,10S,18R)-5,9,18-triacetyloxy-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 acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5S,6R,7R,9S,10S,18R)-5,9,18-triacetyloxy-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 acetate?
The IUPAC name of [(1S,2S,5S,6R,7R,9S,10S,18R)-5,9,18-triacetyloxy-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 acetate (CID 10722613) is [(1S,2S,5S,6R,7R,9S,10S,18R)-5,9,18-triacetyloxy-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 acetate.
What is the SMILES notation for [(1S,2S,5S,6R,7R,9S,10S,18R)-5,9,18-triacetyloxy-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 acetate?
The canonical SMILES for [(1S,2S,5S,6R,7R,9S,10S,18R)-5,9,18-triacetyloxy-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 acetate is CC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(C)=O)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](OC(C)=O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(C)=O.
What is the InChIKey of [(1S,2S,5S,6R,7R,9S,10S,18R)-5,9,18-triacetyloxy-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 acetate?
The InChIKey is YFPHVKOIVCGPQD-YIGCTRRJSA-N. The full InChI is InChI=1S/C33H39NO11/c1-17(35)40-16-32(6)24-14-26(42-19(3)37)33(7)29(31(24,5)11-10-25(32)41-18(2)36)28(43-20(4)38)27-23(45-33)13-22(44-30(27)39)21-9-8-12-34-15-21/h8-9,12-13,15,24-26,28-29H,10-11,14,16H2,1-7H3/t24-,25+,26+,28+,29-,31+,32+,33-/m1/s1.
What are the key properties of [(1S,2S,5S,6R,7R,9S,10S,18R)-5,9,18-triacetyloxy-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 acetate?
[(1S,2S,5S,6R,7R,9S,10S,18R)-5,9,18-triacetyloxy-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 acetate has a molecular weight of 625.67 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5S,6R,7R,9S,10S,18R)-5,9,18-triacetyloxy-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 acetate is sourced from PubChem (CID 10722613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).