(1S,2S,13R,21R)-11-[(2-aminophenyl)methyl]-22-(cyclopropylmethyl)-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

C33H33N3O3 — CID 10346565

About (1S,2S,13R,21R)-11-[(2-aminophenyl)methyl]-22-(cyclopropylmethyl)-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)-11-[(2-aminophenyl)methyl]-22-(cyclopropylmethyl)-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 10346565) has the molecular formula C33H33N3O3 and a molecular weight of 519.65 g/mol. Its IUPAC name is (1S,2S,13R,21R)-11-[(2-aminophenyl)methyl]-22-(cyclopropylmethyl)-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)-11-[(2-aminophenyl)methyl]-22-(cyclopropylmethyl)-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: 10346565
• Molecular Formula: C33H33N3O3
• Molecular Weight: 519.65 g/mol
• Exact Mass: 519.25
• IUPAC Name: (1S,2S,13R,21R)-11-[(2-aminophenyl)methyl]-22-(cyclopropylmethyl)-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: Nc1ccccc1Cn1c2c(c3ccccc31)C[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5
• InChI: InChI=1S/C33H33N3O3/c34-24-7-3-1-5-21(24)18-36-25-8-4-2-6-22(25)23-16-33(38)27-15-20-11-12-26(37)30-28(20)32(33,31(39-30)29(23)36)13-14-35(27)17-19-9-10-19/h1-8,11-12,19,27,31,37-38H,9-10,13-18,34H2/t27-,31+,32+,33-/m1/s1
• InChIKey: SJRPKEPKTVLNLK-OUDZLNJNSA-N
• XLogP: 4.68
• TPSA: 83.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.65
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,13R,21R)-11-[(2-aminophenyl)methyl]-22-(cyclopropylmethyl)-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)-11-[(2-aminophenyl)methyl]-22-(cyclopropylmethyl)-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 10346565) is (1S,2S,13R,21R)-11-[(2-aminophenyl)methyl]-22-(cyclopropylmethyl)-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)-11-[(2-aminophenyl)methyl]-22-(cyclopropylmethyl)-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)-11-[(2-aminophenyl)methyl]-22-(cyclopropylmethyl)-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 Nc1ccccc1Cn1c2c(c3ccccc31)C[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5.

What is the InChIKey of (1S,2S,13R,21R)-11-[(2-aminophenyl)methyl]-22-(cyclopropylmethyl)-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 SJRPKEPKTVLNLK-OUDZLNJNSA-N. The full InChI is InChI=1S/C33H33N3O3/c34-24-7-3-1-5-21(24)18-36-25-8-4-2-6-22(25)23-16-33(38)27-15-20-11-12-26(37)30-28(20)32(33,31(39-30)29(23)36)13-14-35(27)17-19-9-10-19/h1-8,11-12,19,27,31,37-38H,9-10,13-18,34H2/t27-,31+,32+,33-/m1/s1.

What are the key properties of (1S,2S,13R,21R)-11-[(2-aminophenyl)methyl]-22-(cyclopropylmethyl)-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)-11-[(2-aminophenyl)methyl]-22-(cyclopropylmethyl)-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 519.65 g/mol, XLogP of 4.68, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,13R,21R)-11-[(2-aminophenyl)methyl]-22-(cyclopropylmethyl)-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 10346565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).