[(1R,2S,5S,6S,7R,9R,10R,18S)-6-(acetyloxymethyl)-18-hydroxy-2,6,10-trimethyl-16-oxo-9-propanoyloxy-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-5-yl] propanoate

C33H41NO10 — CID 162873611

IUPAC[(1R,2S,5S,6S,7R,9R,10R,18S)-6-(acetyloxymethyl)-18-hydroxy-2,6,10-trimethyl-16-oxo-9-propanoyloxy-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-5-yl] propanoate
SMILESCCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](C[C@@H](OC(=O)CC)[C@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@@H](O)[C@@H]23)[C@@]1(C)COC(C)=O
InChIInChI=1S/C33H41NO10/c1-7-25(36)42-23-11-12-31(4)22(32(23,5)17-40-18(3)35)15-24(43-26(37)8-2)33(6)29(31)28(38)27-21(44-33)14-20(41-30(27)39)19-10-9-13-34-16-19/h9-10,13-14,16,22-24,28-29,38H,7-8,11-12,15,17H2,1-6H3/t22-,23+,24-,28-,29+,31+,32-,33+/m1/s1
InChIKeyYOWCHQXYSYCIRL-BJSNAJEASA-N
MW611.69 g/mol
LogP4.54
Rot. Bonds7

About [(1R,2S,5S,6S,7R,9R,10R,18S)-6-(acetyloxymethyl)-18-hydroxy-2,6,10-trimethyl-16-oxo-9-propanoyloxy-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-5-yl] propanoate

[(1R,2S,5S,6S,7R,9R,10R,18S)-6-(acetyloxymethyl)-18-hydroxy-2,6,10-trimethyl-16-oxo-9-propanoyloxy-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-5-yl] propanoate (PubChem CID 162873611) has the molecular formula C33H41NO10 and a molecular weight of 611.69 g/mol. Its IUPAC name is [(1R,2S,5S,6S,7R,9R,10R,18S)-6-(acetyloxymethyl)-18-hydroxy-2,6,10-trimethyl-16-oxo-9-propanoyloxy-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-5-yl] propanoate.

Molecular Properties

Compound Name[(1R,2S,5S,6S,7R,9R,10R,18S)-6-(acetyloxymethyl)-18-hydroxy-2,6,10-trimethyl-16-oxo-9-propanoyloxy-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-5-yl] propanoate
PubChem CID162873611
Molecular FormulaC33H41NO10
Molecular Weight611.69 g/mol
Exact Mass611.27
IUPAC Name[(1R,2S,5S,6S,7R,9R,10R,18S)-6-(acetyloxymethyl)-18-hydroxy-2,6,10-trimethyl-16-oxo-9-propanoyloxy-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-5-yl] propanoate
SMILESCCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](C[C@@H](OC(=O)CC)[C@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@@H](O)[C@@H]23)[C@@]1(C)COC(C)=O
InChIInChI=1S/C33H41NO10/c1-7-25(36)42-23-11-12-31(4)22(32(23,5)17-40-18(3)35)15-24(43-26(37)8-2)33(6)29(31)28(38)27-21(44-33)14-20(41-30(27)39)19-10-9-13-34-16-19/h9-10,13-14,16,22-24,28-29,38H,7-8,11-12,15,17H2,1-6H3/t22-,23+,24-,28-,29+,31+,32-,33+/m1/s1
InChIKeyYOWCHQXYSYCIRL-BJSNAJEASA-N
XLogP4.54
TPSA151.46 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.69
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(1R,2S,5S,6S,7R,9R,10R,18S)-6-(acetyloxymethyl)-18-hydroxy-2,6,10-trimethyl-16-oxo-9-propanoyloxy-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-5-yl] propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5S,6S,7R,9R,10R,18S)-6-(acetyloxymethyl)-18-hydroxy-2,6,10-trimethyl-16-oxo-9-propanoyloxy-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-5-yl] propanoate?
The IUPAC name of [(1R,2S,5S,6S,7R,9R,10R,18S)-6-(acetyloxymethyl)-18-hydroxy-2,6,10-trimethyl-16-oxo-9-propanoyloxy-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-5-yl] propanoate (CID 162873611) is [(1R,2S,5S,6S,7R,9R,10R,18S)-6-(acetyloxymethyl)-18-hydroxy-2,6,10-trimethyl-16-oxo-9-propanoyloxy-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-5-yl] propanoate.
What is the SMILES notation for [(1R,2S,5S,6S,7R,9R,10R,18S)-6-(acetyloxymethyl)-18-hydroxy-2,6,10-trimethyl-16-oxo-9-propanoyloxy-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-5-yl] propanoate?
The canonical SMILES for [(1R,2S,5S,6S,7R,9R,10R,18S)-6-(acetyloxymethyl)-18-hydroxy-2,6,10-trimethyl-16-oxo-9-propanoyloxy-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-5-yl] propanoate is CCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](C[C@@H](OC(=O)CC)[C@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@@H](O)[C@@H]23)[C@@]1(C)COC(C)=O.
What is the InChIKey of [(1R,2S,5S,6S,7R,9R,10R,18S)-6-(acetyloxymethyl)-18-hydroxy-2,6,10-trimethyl-16-oxo-9-propanoyloxy-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-5-yl] propanoate?
The InChIKey is YOWCHQXYSYCIRL-BJSNAJEASA-N. The full InChI is InChI=1S/C33H41NO10/c1-7-25(36)42-23-11-12-31(4)22(32(23,5)17-40-18(3)35)15-24(43-26(37)8-2)33(6)29(31)28(38)27-21(44-33)14-20(41-30(27)39)19-10-9-13-34-16-19/h9-10,13-14,16,22-24,28-29,38H,7-8,11-12,15,17H2,1-6H3/t22-,23+,24-,28-,29+,31+,32-,33+/m1/s1.
What are the key properties of [(1R,2S,5S,6S,7R,9R,10R,18S)-6-(acetyloxymethyl)-18-hydroxy-2,6,10-trimethyl-16-oxo-9-propanoyloxy-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-5-yl] propanoate?
[(1R,2S,5S,6S,7R,9R,10R,18S)-6-(acetyloxymethyl)-18-hydroxy-2,6,10-trimethyl-16-oxo-9-propanoyloxy-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-5-yl] propanoate has a molecular weight of 611.69 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5S,6S,7R,9R,10R,18S)-6-(acetyloxymethyl)-18-hydroxy-2,6,10-trimethyl-16-oxo-9-propanoyloxy-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-5-yl] propanoate is sourced from PubChem (CID 162873611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).