(10S,11S)-13-[(2R)-1-hydroxypropan-2-yl]-10-[[(2-methoxyphenyl)methyl-methylamino]methyl]-11,16-dimethyl-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one

C34H41N3O4 — CID 71758930

About (10S,11S)-13-[(2R)-1-hydroxypropan-2-yl]-10-[[(2-methoxyphenyl)methyl-methylamino]methyl]-11,16-dimethyl-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one

(10S,11S)-13-[(2R)-1-hydroxypropan-2-yl]-10-[[(2-methoxyphenyl)methyl-methylamino]methyl]-11,16-dimethyl-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one (PubChem CID 71758930) has the molecular formula C34H41N3O4 and a molecular weight of 555.72 g/mol. Its IUPAC name is (10S,11S)-13-[(2R)-1-hydroxypropan-2-yl]-10-[[(2-methoxyphenyl)methyl-methylamino]methyl]-11,16-dimethyl-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one.

Molecular Properties

• Compound Name: (10S,11S)-13-[(2R)-1-hydroxypropan-2-yl]-10-[[(2-methoxyphenyl)methyl-methylamino]methyl]-11,16-dimethyl-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one
• PubChem CID: 71758930
• Molecular Formula: C34H41N3O4
• Molecular Weight: 555.72 g/mol
• Exact Mass: 555.31
• IUPAC Name: (10S,11S)-13-[(2R)-1-hydroxypropan-2-yl]-10-[[(2-methoxyphenyl)methyl-methylamino]methyl]-11,16-dimethyl-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one
• SMILES: COc1ccccc1CN(C)C[C@H]1OCc2ccccc2-c2c(n(C)c3ccccc23)C(=O)N([C@H](C)CO)C[C@@H]1C
• InChI: InChI=1S/C34H41N3O4/c1-23-18-37(24(2)21-38)34(39)33-32(28-15-9-10-16-29(28)36(33)4)27-14-8-6-13-26(27)22-41-31(23)20-35(3)19-25-12-7-11-17-30(25)40-5/h6-17,23-24,31,38H,18-22H2,1-5H3/t23-,24+,31+/m0/s1
• InChIKey: PXTAJCBIEWVLMA-BKZGZDJESA-N
• XLogP: 5.34
• TPSA: 67.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.72
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (10S,11S)-13-[(2R)-1-hydroxypropan-2-yl]-10-[[(2-methoxyphenyl)methyl-methylamino]methyl]-11,16-dimethyl-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one?

The IUPAC name of (10S,11S)-13-[(2R)-1-hydroxypropan-2-yl]-10-[[(2-methoxyphenyl)methyl-methylamino]methyl]-11,16-dimethyl-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one (CID 71758930) is (10S,11S)-13-[(2R)-1-hydroxypropan-2-yl]-10-[[(2-methoxyphenyl)methyl-methylamino]methyl]-11,16-dimethyl-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one.

What is the SMILES notation for (10S,11S)-13-[(2R)-1-hydroxypropan-2-yl]-10-[[(2-methoxyphenyl)methyl-methylamino]methyl]-11,16-dimethyl-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one?

The canonical SMILES for (10S,11S)-13-[(2R)-1-hydroxypropan-2-yl]-10-[[(2-methoxyphenyl)methyl-methylamino]methyl]-11,16-dimethyl-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one is COc1ccccc1CN(C)C[C@H]1OCc2ccccc2-c2c(n(C)c3ccccc23)C(=O)N([C@H](C)CO)C[C@@H]1C.

What is the InChIKey of (10S,11S)-13-[(2R)-1-hydroxypropan-2-yl]-10-[[(2-methoxyphenyl)methyl-methylamino]methyl]-11,16-dimethyl-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one?

The InChIKey is PXTAJCBIEWVLMA-BKZGZDJESA-N. The full InChI is InChI=1S/C34H41N3O4/c1-23-18-37(24(2)21-38)34(39)33-32(28-15-9-10-16-29(28)36(33)4)27-14-8-6-13-26(27)22-41-31(23)20-35(3)19-25-12-7-11-17-30(25)40-5/h6-17,23-24,31,38H,18-22H2,1-5H3/t23-,24+,31+/m0/s1.

What are the key properties of (10S,11S)-13-[(2R)-1-hydroxypropan-2-yl]-10-[[(2-methoxyphenyl)methyl-methylamino]methyl]-11,16-dimethyl-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one?

(10S,11S)-13-[(2R)-1-hydroxypropan-2-yl]-10-[[(2-methoxyphenyl)methyl-methylamino]methyl]-11,16-dimethyl-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one has a molecular weight of 555.72 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (10S,11S)-13-[(2R)-1-hydroxypropan-2-yl]-10-[[(2-methoxyphenyl)methyl-methylamino]methyl]-11,16-dimethyl-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one is sourced from PubChem (CID 71758930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).