[(1S,2S,5S,6R,7R,9S,10S,18R)-9-acetyloxy-6-(acetyloxymethyl)-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-5-yl] propanoate

C32H39NO10 — CID 73347283

IUPAC[(1S,2S,5S,6R,7R,9S,10S,18R)-9-acetyloxy-6-(acetyloxymethyl)-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-5-yl] propanoate
SMILESCCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](C[C@H](OC(C)=O)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@H]23)[C@]1(C)COC(C)=O
InChIInChI=1S/C32H39NO10/c1-7-25(36)42-23-10-11-30(4)22(31(23,5)16-39-17(2)34)14-24(40-18(3)35)32(6)28(30)27(37)26-21(43-32)13-20(41-29(26)38)19-9-8-12-33-15-19/h8-9,12-13,15,22-24,27-28,37H,7,10-11,14,16H2,1-6H3/t22-,23+,24+,27+,28-,30+,31+,32-/m1/s1
InChIKeyORMKQTVTTFTZHC-NIGCWPKYSA-N
MW597.66 g/mol
LogP4.15
Rot. Bonds6

About [(1S,2S,5S,6R,7R,9S,10S,18R)-9-acetyloxy-6-(acetyloxymethyl)-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-5-yl] propanoate

[(1S,2S,5S,6R,7R,9S,10S,18R)-9-acetyloxy-6-(acetyloxymethyl)-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-5-yl] propanoate (PubChem CID 73347283) has the molecular formula C32H39NO10 and a molecular weight of 597.66 g/mol. Its IUPAC name is [(1S,2S,5S,6R,7R,9S,10S,18R)-9-acetyloxy-6-(acetyloxymethyl)-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-5-yl] propanoate.

Molecular Properties

Compound Name[(1S,2S,5S,6R,7R,9S,10S,18R)-9-acetyloxy-6-(acetyloxymethyl)-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-5-yl] propanoate
PubChem CID73347283
Molecular FormulaC32H39NO10
Molecular Weight597.66 g/mol
Exact Mass597.26
IUPAC Name[(1S,2S,5S,6R,7R,9S,10S,18R)-9-acetyloxy-6-(acetyloxymethyl)-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-5-yl] propanoate
SMILESCCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](C[C@H](OC(C)=O)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@H]23)[C@]1(C)COC(C)=O
InChIInChI=1S/C32H39NO10/c1-7-25(36)42-23-10-11-30(4)22(31(23,5)16-39-17(2)34)14-24(40-18(3)35)32(6)28(30)27(37)26-21(43-32)13-20(41-29(26)38)19-9-8-12-33-15-19/h8-9,12-13,15,22-24,27-28,37H,7,10-11,14,16H2,1-6H3/t22-,23+,24+,27+,28-,30+,31+,32-/m1/s1
InChIKeyORMKQTVTTFTZHC-NIGCWPKYSA-N
XLogP4.15
TPSA151.46 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.66
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(1S,2S,5S,6R,7R,9S,10S,18R)-9-acetyloxy-6-(acetyloxymethyl)-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-5-yl] propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5S,6R,7R,9S,10S,18R)-9-acetyloxy-6-(acetyloxymethyl)-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-5-yl] propanoate?
The IUPAC name of [(1S,2S,5S,6R,7R,9S,10S,18R)-9-acetyloxy-6-(acetyloxymethyl)-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-5-yl] propanoate (CID 73347283) is [(1S,2S,5S,6R,7R,9S,10S,18R)-9-acetyloxy-6-(acetyloxymethyl)-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-5-yl] propanoate.
What is the SMILES notation for [(1S,2S,5S,6R,7R,9S,10S,18R)-9-acetyloxy-6-(acetyloxymethyl)-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-5-yl] propanoate?
The canonical SMILES for [(1S,2S,5S,6R,7R,9S,10S,18R)-9-acetyloxy-6-(acetyloxymethyl)-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-5-yl] propanoate is CCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](C[C@H](OC(C)=O)[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 [(1S,2S,5S,6R,7R,9S,10S,18R)-9-acetyloxy-6-(acetyloxymethyl)-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-5-yl] propanoate?
The InChIKey is ORMKQTVTTFTZHC-NIGCWPKYSA-N. The full InChI is InChI=1S/C32H39NO10/c1-7-25(36)42-23-10-11-30(4)22(31(23,5)16-39-17(2)34)14-24(40-18(3)35)32(6)28(30)27(37)26-21(43-32)13-20(41-29(26)38)19-9-8-12-33-15-19/h8-9,12-13,15,22-24,27-28,37H,7,10-11,14,16H2,1-6H3/t22-,23+,24+,27+,28-,30+,31+,32-/m1/s1.
What are the key properties of [(1S,2S,5S,6R,7R,9S,10S,18R)-9-acetyloxy-6-(acetyloxymethyl)-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-5-yl] propanoate?
[(1S,2S,5S,6R,7R,9S,10S,18R)-9-acetyloxy-6-(acetyloxymethyl)-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-5-yl] propanoate has a molecular weight of 597.66 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5S,6R,7R,9S,10S,18R)-9-acetyloxy-6-(acetyloxymethyl)-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-5-yl] propanoate is sourced from PubChem (CID 73347283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).