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

C34H43NO8 — CID 58370033

IUPAC[(2S,5S,6R,9S,10S,18R)-6-(acetyloxymethyl)-18-hydroxy-2,5,6,10-tetramethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] cyclopentanecarboxylate
SMILESCC(=O)OC[C@@]1(C)C2C[C@H](OC(=O)C3CCCC3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4C(O)C3[C@@]2(C)CC[C@@H]1C
InChIInChI=1S/C34H43NO8/c1-19-12-13-32(3)25(33(19,4)18-40-20(2)36)16-26(42-30(38)21-9-6-7-10-21)34(5)29(32)28(37)27-24(43-34)15-23(41-31(27)39)22-11-8-14-35-17-22/h8,11,14-15,17,19,21,25-26,28-29,37H,6-7,9-10,12-13,16,18H2,1-5H3/t19-,25?,26-,28?,29?,32-,33+,34+/m0/s1
InChIKeyPFPHNSLSVOZSQL-LCUZOMFGSA-N
MW593.72 g/mol
LogP5.63
Rot. Bonds5

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

[(2S,5S,6R,9S,10S,18R)-6-(acetyloxymethyl)-18-hydroxy-2,5,6,10-tetramethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] cyclopentanecarboxylate (PubChem CID 58370033) has the molecular formula C34H43NO8 and a molecular weight of 593.72 g/mol. Its IUPAC name is [(2S,5S,6R,9S,10S,18R)-6-(acetyloxymethyl)-18-hydroxy-2,5,6,10-tetramethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] cyclopentanecarboxylate.

Molecular Properties

Compound Name[(2S,5S,6R,9S,10S,18R)-6-(acetyloxymethyl)-18-hydroxy-2,5,6,10-tetramethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] cyclopentanecarboxylate
PubChem CID58370033
Molecular FormulaC34H43NO8
Molecular Weight593.72 g/mol
Exact Mass593.30
IUPAC Name[(2S,5S,6R,9S,10S,18R)-6-(acetyloxymethyl)-18-hydroxy-2,5,6,10-tetramethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] cyclopentanecarboxylate
SMILESCC(=O)OC[C@@]1(C)C2C[C@H](OC(=O)C3CCCC3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4C(O)C3[C@@]2(C)CC[C@@H]1C
InChIInChI=1S/C34H43NO8/c1-19-12-13-32(3)25(33(19,4)18-40-20(2)36)16-26(42-30(38)21-9-6-7-10-21)34(5)29(32)28(37)27-24(43-34)15-23(41-31(27)39)22-11-8-14-35-17-22/h8,11,14-15,17,19,21,25-26,28-29,37H,6-7,9-10,12-13,16,18H2,1-5H3/t19-,25?,26-,28?,29?,32-,33+,34+/m0/s1
InChIKeyPFPHNSLSVOZSQL-LCUZOMFGSA-N
XLogP5.63
TPSA125.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.72
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,5S,6R,9S,10S,18R)-6-(acetyloxymethyl)-18-hydroxy-2,5,6,10-tetramethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] cyclopentanecarboxylate?
The IUPAC name of [(2S,5S,6R,9S,10S,18R)-6-(acetyloxymethyl)-18-hydroxy-2,5,6,10-tetramethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] cyclopentanecarboxylate (CID 58370033) is [(2S,5S,6R,9S,10S,18R)-6-(acetyloxymethyl)-18-hydroxy-2,5,6,10-tetramethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] cyclopentanecarboxylate.
What is the SMILES notation for [(2S,5S,6R,9S,10S,18R)-6-(acetyloxymethyl)-18-hydroxy-2,5,6,10-tetramethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] cyclopentanecarboxylate?
The canonical SMILES for [(2S,5S,6R,9S,10S,18R)-6-(acetyloxymethyl)-18-hydroxy-2,5,6,10-tetramethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] cyclopentanecarboxylate is CC(=O)OC[C@@]1(C)C2C[C@H](OC(=O)C3CCCC3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4C(O)C3[C@@]2(C)CC[C@@H]1C.
What is the InChIKey of [(2S,5S,6R,9S,10S,18R)-6-(acetyloxymethyl)-18-hydroxy-2,5,6,10-tetramethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] cyclopentanecarboxylate?
The InChIKey is PFPHNSLSVOZSQL-LCUZOMFGSA-N. The full InChI is InChI=1S/C34H43NO8/c1-19-12-13-32(3)25(33(19,4)18-40-20(2)36)16-26(42-30(38)21-9-6-7-10-21)34(5)29(32)28(37)27-24(43-34)15-23(41-31(27)39)22-11-8-14-35-17-22/h8,11,14-15,17,19,21,25-26,28-29,37H,6-7,9-10,12-13,16,18H2,1-5H3/t19-,25?,26-,28?,29?,32-,33+,34+/m0/s1.
What are the key properties of [(2S,5S,6R,9S,10S,18R)-6-(acetyloxymethyl)-18-hydroxy-2,5,6,10-tetramethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] cyclopentanecarboxylate?
[(2S,5S,6R,9S,10S,18R)-6-(acetyloxymethyl)-18-hydroxy-2,5,6,10-tetramethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] cyclopentanecarboxylate has a molecular weight of 593.72 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S,6R,9S,10S,18R)-6-(acetyloxymethyl)-18-hydroxy-2,5,6,10-tetramethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] cyclopentanecarboxylate is sourced from PubChem (CID 58370033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).