(1S,2S,13R,21S)-11-benzyl-22-(cyclopropylmethyl)-2-phenylmethoxy-7-propan-2-yl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-16-ol

C43H44N2O3 — CID 15975432

About (1S,2S,13R,21S)-11-benzyl-22-(cyclopropylmethyl)-2-phenylmethoxy-7-propan-2-yl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-16-ol

(1S,2S,13R,21S)-11-benzyl-22-(cyclopropylmethyl)-2-phenylmethoxy-7-propan-2-yl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-16-ol (PubChem CID 15975432) has the molecular formula C43H44N2O3 and a molecular weight of 636.84 g/mol. Its IUPAC name is (1S,2S,13R,21S)-11-benzyl-22-(cyclopropylmethyl)-2-phenylmethoxy-7-propan-2-yl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-16-ol.

Molecular Properties

• Compound Name: (1S,2S,13R,21S)-11-benzyl-22-(cyclopropylmethyl)-2-phenylmethoxy-7-propan-2-yl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-16-ol
• PubChem CID: 15975432
• Molecular Formula: C43H44N2O3
• Molecular Weight: 636.84 g/mol
• Exact Mass: 636.34
• IUPAC Name: (1S,2S,13R,21S)-11-benzyl-22-(cyclopropylmethyl)-2-phenylmethoxy-7-propan-2-yl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-16-ol
• SMILES: CC(C)c1ccc2c(c1)c1c(n2Cc2ccccc2)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@@H](C4)[C@]3(OCc2ccccc2)C1
• InChI: InChI=1S/C43H44N2O3/c1-27(2)31-15-17-35-33(21-31)34-23-43(47-26-30-11-7-4-8-12-30)37-22-32-16-18-36(46)40-38(32)42(43,19-20-44(37)24-29-13-14-29)41(48-40)39(34)45(35)25-28-9-5-3-6-10-28/h3-12,15-18,21,27,29,37,41,46H,13-14,19-20,22-26H2,1-2H3/t37-,41-,42-,43+/m0/s1
• InChIKey: MLCYMUDBSAFXQJ-RWWLXSCQSA-N
• XLogP: 8.44
• TPSA: 46.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.84
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1S,2S,13R,21S)-11-benzyl-22-(cyclopropylmethyl)-2-phenylmethoxy-7-propan-2-yl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-16-ol?

The IUPAC name of (1S,2S,13R,21S)-11-benzyl-22-(cyclopropylmethyl)-2-phenylmethoxy-7-propan-2-yl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-16-ol (CID 15975432) is (1S,2S,13R,21S)-11-benzyl-22-(cyclopropylmethyl)-2-phenylmethoxy-7-propan-2-yl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-16-ol.

What is the SMILES notation for (1S,2S,13R,21S)-11-benzyl-22-(cyclopropylmethyl)-2-phenylmethoxy-7-propan-2-yl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-16-ol?

The canonical SMILES for (1S,2S,13R,21S)-11-benzyl-22-(cyclopropylmethyl)-2-phenylmethoxy-7-propan-2-yl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-16-ol is CC(C)c1ccc2c(c1)c1c(n2Cc2ccccc2)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@@H](C4)[C@]3(OCc2ccccc2)C1.

What is the InChIKey of (1S,2S,13R,21S)-11-benzyl-22-(cyclopropylmethyl)-2-phenylmethoxy-7-propan-2-yl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-16-ol?

The InChIKey is MLCYMUDBSAFXQJ-RWWLXSCQSA-N. The full InChI is InChI=1S/C43H44N2O3/c1-27(2)31-15-17-35-33(21-31)34-23-43(47-26-30-11-7-4-8-12-30)37-22-32-16-18-36(46)40-38(32)42(43,19-20-44(37)24-29-13-14-29)41(48-40)39(34)45(35)25-28-9-5-3-6-10-28/h3-12,15-18,21,27,29,37,41,46H,13-14,19-20,22-26H2,1-2H3/t37-,41-,42-,43+/m0/s1.

What are the key properties of (1S,2S,13R,21S)-11-benzyl-22-(cyclopropylmethyl)-2-phenylmethoxy-7-propan-2-yl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-16-ol?

(1S,2S,13R,21S)-11-benzyl-22-(cyclopropylmethyl)-2-phenylmethoxy-7-propan-2-yl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-16-ol has a molecular weight of 636.84 g/mol, XLogP of 8.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,13R,21S)-11-benzyl-22-(cyclopropylmethyl)-2-phenylmethoxy-7-propan-2-yl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-16-ol is sourced from PubChem (CID 15975432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).