(1S,2S,13R,21R)-22-(cyclopropylmethyl)-9-methyl-11-[(3-methylphenyl)methyl]-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol

C35H36N2O3 — CID 11261114

About (1S,2S,13R,21R)-22-(cyclopropylmethyl)-9-methyl-11-[(3-methylphenyl)methyl]-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol

(1S,2S,13R,21R)-22-(cyclopropylmethyl)-9-methyl-11-[(3-methylphenyl)methyl]-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol (PubChem CID 11261114) has the molecular formula C35H36N2O3 and a molecular weight of 532.68 g/mol. Its IUPAC name is (1S,2S,13R,21R)-22-(cyclopropylmethyl)-9-methyl-11-[(3-methylphenyl)methyl]-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol.

Molecular Properties

• Compound Name: (1S,2S,13R,21R)-22-(cyclopropylmethyl)-9-methyl-11-[(3-methylphenyl)methyl]-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol
• PubChem CID: 11261114
• Molecular Formula: C35H36N2O3
• Molecular Weight: 532.68 g/mol
• Exact Mass: 532.27
• IUPAC Name: (1S,2S,13R,21R)-22-(cyclopropylmethyl)-9-methyl-11-[(3-methylphenyl)methyl]-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol
• SMILES: Cc1cccc(Cn2c3c(c4cccc(C)c42)C[C@@]2(O)[C@H]4Cc5ccc(O)c6c5[C@@]2(CCN4CC2CC2)[C@H]3O6)c1
• InChI: InChI=1S/C35H36N2O3/c1-20-5-3-7-23(15-20)19-37-30-21(2)6-4-8-25(30)26-17-35(39)28-16-24-11-12-27(38)32-29(24)34(35,33(40-32)31(26)37)13-14-36(28)18-22-9-10-22/h3-8,11-12,15,22,28,33,38-39H,9-10,13-14,16-19H2,1-2H3/t28-,33+,34+,35-/m1/s1
• InChIKey: OWCPWFSQKMFMIV-JJVQHPENSA-N
• XLogP: 5.71
• TPSA: 57.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.68
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1S,2S,13R,21R)-22-(cyclopropylmethyl)-9-methyl-11-[(3-methylphenyl)methyl]-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol?

The IUPAC name of (1S,2S,13R,21R)-22-(cyclopropylmethyl)-9-methyl-11-[(3-methylphenyl)methyl]-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol (CID 11261114) is (1S,2S,13R,21R)-22-(cyclopropylmethyl)-9-methyl-11-[(3-methylphenyl)methyl]-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol.

What is the SMILES notation for (1S,2S,13R,21R)-22-(cyclopropylmethyl)-9-methyl-11-[(3-methylphenyl)methyl]-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol?

The canonical SMILES for (1S,2S,13R,21R)-22-(cyclopropylmethyl)-9-methyl-11-[(3-methylphenyl)methyl]-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol is Cc1cccc(Cn2c3c(c4cccc(C)c42)C[C@@]2(O)[C@H]4Cc5ccc(O)c6c5[C@@]2(CCN4CC2CC2)[C@H]3O6)c1.

What is the InChIKey of (1S,2S,13R,21R)-22-(cyclopropylmethyl)-9-methyl-11-[(3-methylphenyl)methyl]-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol?

The InChIKey is OWCPWFSQKMFMIV-JJVQHPENSA-N. The full InChI is InChI=1S/C35H36N2O3/c1-20-5-3-7-23(15-20)19-37-30-21(2)6-4-8-25(30)26-17-35(39)28-16-24-11-12-27(38)32-29(24)34(35,33(40-32)31(26)37)13-14-36(28)18-22-9-10-22/h3-8,11-12,15,22,28,33,38-39H,9-10,13-14,16-19H2,1-2H3/t28-,33+,34+,35-/m1/s1.

What are the key properties of (1S,2S,13R,21R)-22-(cyclopropylmethyl)-9-methyl-11-[(3-methylphenyl)methyl]-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol?

(1S,2S,13R,21R)-22-(cyclopropylmethyl)-9-methyl-11-[(3-methylphenyl)methyl]-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol has a molecular weight of 532.68 g/mol, XLogP of 5.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,13R,21R)-22-(cyclopropylmethyl)-9-methyl-11-[(3-methylphenyl)methyl]-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol is sourced from PubChem (CID 11261114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).