[(1R,9R,10S,11R,12R)-10-[(cyclopropanecarbonylamino)methyl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate

C28H37N3O5 — CID 59315643

IUPAC[(1R,9R,10S,11R,12R)-10-[(cyclopropanecarbonylamino)methyl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate
SMILESCC[C@]12C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(CNC(=O)C4CC4)[C@@H]1OC(C)=O)C32
InChIInChI=1S/C28H37N3O5/c1-5-26-11-6-13-31-14-12-27(23(26)31)20-10-9-19(35-4)15-21(20)30(3)24(27)28(34,25(26)36-17(2)32)16-29-22(33)18-7-8-18/h6,9-11,15,18,23-25,34H,5,7-8,12-14,16H2,1-4H3,(H,29,33)/t23?,24-,25-,26-,27-,28+/m1/s1
InChIKeyFXRXWUISHQLDAQ-XEWBEGOESA-N
MW495.62 g/mol
LogP1.99
Rot. Bonds6

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

[(1R,9R,10S,11R,12R)-10-[(cyclopropanecarbonylamino)methyl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate (PubChem CID 59315643) has the molecular formula C28H37N3O5 and a molecular weight of 495.62 g/mol. Its IUPAC name is [(1R,9R,10S,11R,12R)-10-[(cyclopropanecarbonylamino)methyl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate.

Molecular Properties

Compound Name[(1R,9R,10S,11R,12R)-10-[(cyclopropanecarbonylamino)methyl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate
PubChem CID59315643
Molecular FormulaC28H37N3O5
Molecular Weight495.62 g/mol
Exact Mass495.27
IUPAC Name[(1R,9R,10S,11R,12R)-10-[(cyclopropanecarbonylamino)methyl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate
SMILESCC[C@]12C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(CNC(=O)C4CC4)[C@@H]1OC(C)=O)C32
InChIInChI=1S/C28H37N3O5/c1-5-26-11-6-13-31-14-12-27(23(26)31)20-10-9-19(35-4)15-21(20)30(3)24(27)28(34,25(26)36-17(2)32)16-29-22(33)18-7-8-18/h6,9-11,15,18,23-25,34H,5,7-8,12-14,16H2,1-4H3,(H,29,33)/t23?,24-,25-,26-,27-,28+/m1/s1
InChIKeyFXRXWUISHQLDAQ-XEWBEGOESA-N
XLogP1.99
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

[(1R,9R,10S,11R,12R,19R)-12-ethyl-10-hydroxy-5-methoxy-10-[[(4-methoxyphenyl)methoxycarbonylamino]methyl]-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate
CID 59315694
[(1R,9R,10R,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-10-yl]methyl cyclopropanecarboxylate
CID 25135697
[(1R,9R,10S,11R,19R)-10-[[(3-chlorobenzoyl)amino]methyl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate
CID 143728457
[(1R,9R,10S,11R,19R)-10-[(1,3-benzodioxole-5-carbonylamino)methyl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate
CID 143728568
[(9R,11R,12R,19R)-12-ethyl-10-(ethylcarbamoyl)-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate
CID 70928586
[(1R,9R,10R,11R,12R,19R)-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-(propoxymethyl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate
CID 25135803
methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate;hydrochloride
CID 20831630
methyl (1R,10S,12R)-11-acetyloxy-10-amino-12-ethyl-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate
CID 143061123
[(1R,9R,10R,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-10-yl]methyl 2-chlorobenzoate
CID 25135801
[(1R,9R,10R,11R,12R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-10-yl]methyl 4-chlorobenzoate
CID 59315749
CID 161102149
CID 161102149
CID 158109782
CID 158109782

Frequently Asked Questions

What is the IUPAC name of [(1R,9R,10S,11R,12R)-10-[(cyclopropanecarbonylamino)methyl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate?
The IUPAC name of [(1R,9R,10S,11R,12R)-10-[(cyclopropanecarbonylamino)methyl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate (CID 59315643) is [(1R,9R,10S,11R,12R)-10-[(cyclopropanecarbonylamino)methyl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate.
What is the SMILES notation for [(1R,9R,10S,11R,12R)-10-[(cyclopropanecarbonylamino)methyl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate?
The canonical SMILES for [(1R,9R,10S,11R,12R)-10-[(cyclopropanecarbonylamino)methyl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate is CC[C@]12C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(CNC(=O)C4CC4)[C@@H]1OC(C)=O)C32.
What is the InChIKey of [(1R,9R,10S,11R,12R)-10-[(cyclopropanecarbonylamino)methyl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate?
The InChIKey is FXRXWUISHQLDAQ-XEWBEGOESA-N. The full InChI is InChI=1S/C28H37N3O5/c1-5-26-11-6-13-31-14-12-27(23(26)31)20-10-9-19(35-4)15-21(20)30(3)24(27)28(34,25(26)36-17(2)32)16-29-22(33)18-7-8-18/h6,9-11,15,18,23-25,34H,5,7-8,12-14,16H2,1-4H3,(H,29,33)/t23?,24-,25-,26-,27-,28+/m1/s1.
What are the key properties of [(1R,9R,10S,11R,12R)-10-[(cyclopropanecarbonylamino)methyl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate?
[(1R,9R,10S,11R,12R)-10-[(cyclopropanecarbonylamino)methyl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate has a molecular weight of 495.62 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,9R,10S,11R,12R)-10-[(cyclopropanecarbonylamino)methyl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate is sourced from PubChem (CID 59315643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).