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

C29H35NO7 — CID 173018138

IUPAC[(1S,2S,5S,7R,9S,10S,18R)-9,18-dihydroxy-2,6,6,10-tetramethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-5-yl] cyclopropanecarboxylate
SMILESCC1(C)[C@@H](OC(=O)C2CC2)CC[C@]2(C)[C@H]3[C@@H](O)c4c(cc(-c5cccnc5)oc4=O)O[C@]3(C)[C@@H](O)C[C@@H]12
InChIInChI=1S/C29H35NO7/c1-27(2)19-13-20(31)29(4)24(28(19,3)10-9-21(27)36-25(33)15-7-8-15)23(32)22-18(37-29)12-17(35-26(22)34)16-6-5-11-30-14-16/h5-6,11-12,14-15,19-21,23-24,31-32H,7-10,13H2,1-4H3/t19-,20-,21-,23-,24+,28-,29+/m0/s1
InChIKeyATLACHSOQJKRMP-KAICOYLESA-N
MW509.60 g/mol
LogP4.03
Rot. Bonds3

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

[(1S,2S,5S,7R,9S,10S,18R)-9,18-dihydroxy-2,6,6,10-tetramethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-5-yl] cyclopropanecarboxylate (PubChem CID 173018138) has the molecular formula C29H35NO7 and a molecular weight of 509.60 g/mol. Its IUPAC name is [(1S,2S,5S,7R,9S,10S,18R)-9,18-dihydroxy-2,6,6,10-tetramethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-5-yl] cyclopropanecarboxylate.

Molecular Properties

Compound Name[(1S,2S,5S,7R,9S,10S,18R)-9,18-dihydroxy-2,6,6,10-tetramethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-5-yl] cyclopropanecarboxylate
PubChem CID173018138
Molecular FormulaC29H35NO7
Molecular Weight509.60 g/mol
Exact Mass509.24
IUPAC Name[(1S,2S,5S,7R,9S,10S,18R)-9,18-dihydroxy-2,6,6,10-tetramethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-5-yl] cyclopropanecarboxylate
SMILESCC1(C)[C@@H](OC(=O)C2CC2)CC[C@]2(C)[C@H]3[C@@H](O)c4c(cc(-c5cccnc5)oc4=O)O[C@]3(C)[C@@H](O)C[C@@H]12
InChIInChI=1S/C29H35NO7/c1-27(2)19-13-20(31)29(4)24(28(19,3)10-9-21(27)36-25(33)15-7-8-15)23(32)22-18(37-29)12-17(35-26(22)34)16-6-5-11-30-14-16/h5-6,11-12,14-15,19-21,23-24,31-32H,7-10,13H2,1-4H3/t19-,20-,21-,23-,24+,28-,29+/m0/s1
InChIKeyATLACHSOQJKRMP-KAICOYLESA-N
XLogP4.03
TPSA119.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.60
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5S,7R,9S,10S,18R)-9,18-dihydroxy-2,6,6,10-tetramethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-5-yl] cyclopropanecarboxylate?
The IUPAC name of [(1S,2S,5S,7R,9S,10S,18R)-9,18-dihydroxy-2,6,6,10-tetramethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-5-yl] cyclopropanecarboxylate (CID 173018138) is [(1S,2S,5S,7R,9S,10S,18R)-9,18-dihydroxy-2,6,6,10-tetramethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-5-yl] cyclopropanecarboxylate.
What is the SMILES notation for [(1S,2S,5S,7R,9S,10S,18R)-9,18-dihydroxy-2,6,6,10-tetramethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-5-yl] cyclopropanecarboxylate?
The canonical SMILES for [(1S,2S,5S,7R,9S,10S,18R)-9,18-dihydroxy-2,6,6,10-tetramethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-5-yl] cyclopropanecarboxylate is CC1(C)[C@@H](OC(=O)C2CC2)CC[C@]2(C)[C@H]3[C@@H](O)c4c(cc(-c5cccnc5)oc4=O)O[C@]3(C)[C@@H](O)C[C@@H]12.
What is the InChIKey of [(1S,2S,5S,7R,9S,10S,18R)-9,18-dihydroxy-2,6,6,10-tetramethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-5-yl] cyclopropanecarboxylate?
The InChIKey is ATLACHSOQJKRMP-KAICOYLESA-N. The full InChI is InChI=1S/C29H35NO7/c1-27(2)19-13-20(31)29(4)24(28(19,3)10-9-21(27)36-25(33)15-7-8-15)23(32)22-18(37-29)12-17(35-26(22)34)16-6-5-11-30-14-16/h5-6,11-12,14-15,19-21,23-24,31-32H,7-10,13H2,1-4H3/t19-,20-,21-,23-,24+,28-,29+/m0/s1.
What are the key properties of [(1S,2S,5S,7R,9S,10S,18R)-9,18-dihydroxy-2,6,6,10-tetramethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-5-yl] cyclopropanecarboxylate?
[(1S,2S,5S,7R,9S,10S,18R)-9,18-dihydroxy-2,6,6,10-tetramethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-5-yl] cyclopropanecarboxylate has a molecular weight of 509.60 g/mol, XLogP of 4.03, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5S,7R,9S,10S,18R)-9,18-dihydroxy-2,6,6,10-tetramethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-5-yl] cyclopropanecarboxylate is sourced from PubChem (CID 173018138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).