methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-4-[(2R)-5-oxopyrrolidin-2-yl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate

C29H37N3O7 — CID 132599667

IUPACmethyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-4-[(2R)-5-oxopyrrolidin-2-yl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate
SMILESCC[C@]12C=CCN3CC[C@@]4(c5cc([C@H]6CCC(=O)N6)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32
InChIInChI=1S/C29H37N3O7/c1-6-27-10-7-12-32-13-11-28(23(27)32)18-14-17(19-8-9-22(34)30-19)21(37-4)15-20(18)31(3)24(28)29(36,26(35)38-5)25(27)39-16(2)33/h7,10,14-15,19,23-25,36H,6,8-9,11-13H2,1-5H3,(H,30,34)/t19-,23+,24-,25-,27-,28-,29+/m1/s1
InChIKeyBJJHBAPHTDPFRO-KSITUEMLSA-N
MW539.63 g/mol
LogP1.59
Rot. Bonds5

About methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-4-[(2R)-5-oxopyrrolidin-2-yl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate

methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-4-[(2R)-5-oxopyrrolidin-2-yl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate (PubChem CID 132599667) has the molecular formula C29H37N3O7 and a molecular weight of 539.63 g/mol. Its IUPAC name is methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-4-[(2R)-5-oxopyrrolidin-2-yl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate.

Molecular Properties

Compound Namemethyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-4-[(2R)-5-oxopyrrolidin-2-yl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate
PubChem CID132599667
Molecular FormulaC29H37N3O7
Molecular Weight539.63 g/mol
Exact Mass539.26
IUPAC Namemethyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-4-[(2R)-5-oxopyrrolidin-2-yl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate
SMILESCC[C@]12C=CCN3CC[C@@]4(c5cc([C@H]6CCC(=O)N6)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32
InChIInChI=1S/C29H37N3O7/c1-6-27-10-7-12-32-13-11-28(23(27)32)18-14-17(19-8-9-22(34)30-19)21(37-4)15-20(18)31(3)24(28)29(36,26(35)38-5)25(27)39-16(2)33/h7,10,14-15,19,23-25,36H,6,8-9,11-13H2,1-5H3,(H,30,34)/t19-,23+,24-,25-,27-,28-,29+/m1/s1
InChIKeyBJJHBAPHTDPFRO-KSITUEMLSA-N
XLogP1.59
TPSA117.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.63
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-4-[(2R)-5-oxopyrrolidin-2-yl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-4-[(2R)-5-oxopyrrolidin-2-yl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate?
The IUPAC name of methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-4-[(2R)-5-oxopyrrolidin-2-yl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate (CID 132599667) is methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-4-[(2R)-5-oxopyrrolidin-2-yl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate.
What is the SMILES notation for methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-4-[(2R)-5-oxopyrrolidin-2-yl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate?
The canonical SMILES for methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-4-[(2R)-5-oxopyrrolidin-2-yl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate is CC[C@]12C=CCN3CC[C@@]4(c5cc([C@H]6CCC(=O)N6)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32.
What is the InChIKey of methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-4-[(2R)-5-oxopyrrolidin-2-yl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate?
The InChIKey is BJJHBAPHTDPFRO-KSITUEMLSA-N. The full InChI is InChI=1S/C29H37N3O7/c1-6-27-10-7-12-32-13-11-28(23(27)32)18-14-17(19-8-9-22(34)30-19)21(37-4)15-20(18)31(3)24(28)29(36,26(35)38-5)25(27)39-16(2)33/h7,10,14-15,19,23-25,36H,6,8-9,11-13H2,1-5H3,(H,30,34)/t19-,23+,24-,25-,27-,28-,29+/m1/s1.
What are the key properties of methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-4-[(2R)-5-oxopyrrolidin-2-yl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate?
methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-4-[(2R)-5-oxopyrrolidin-2-yl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate has a molecular weight of 539.63 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-4-[(2R)-5-oxopyrrolidin-2-yl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate is sourced from PubChem (CID 132599667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).