(3S)-20-(cyclopropylmethyl)-5-[1-(3-phenylphenyl)ethenyl]-21-oxa-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol

C36H38N2O2 — CID 90392354

About (3S)-20-(cyclopropylmethyl)-5-[1-(3-phenylphenyl)ethenyl]-21-oxa-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol

(3S)-20-(cyclopropylmethyl)-5-[1-(3-phenylphenyl)ethenyl]-21-oxa-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol (PubChem CID 90392354) has the molecular formula C36H38N2O2 and a molecular weight of 530.71 g/mol. Its IUPAC name is (3S)-20-(cyclopropylmethyl)-5-[1-(3-phenylphenyl)ethenyl]-21-oxa-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol.

Molecular Properties

• Compound Name: (3S)-20-(cyclopropylmethyl)-5-[1-(3-phenylphenyl)ethenyl]-21-oxa-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol
• PubChem CID: 90392354
• Molecular Formula: C36H38N2O2
• Molecular Weight: 530.71 g/mol
• Exact Mass: 530.29
• IUPAC Name: (3S)-20-(cyclopropylmethyl)-5-[1-(3-phenylphenyl)ethenyl]-21-oxa-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol
• SMILES: C=C(c1cccc(-c2ccccc2)c1)N1C[C@H]2OC34CCC1C2C31CCN(CC2CC2)C4Cc2ccc(O)cc21
• InChI: InChI=1S/C36H38N2O2/c1-23(26-8-5-9-27(18-26)25-6-3-2-4-7-25)38-22-32-34-31(38)14-15-36(40-32)33-19-28-12-13-29(39)20-30(28)35(34,36)16-17-37(33)21-24-10-11-24/h2-9,12-13,18,20,24,31-34,39H,1,10-11,14-17,19,21-22H2/t31?,32-,33?,34?,35?,36?/m1/s1
• InChIKey: KTLUSESDCCNTRW-VXYDPBJZSA-N
• XLogP: 6.24
• TPSA: 35.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.71
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-20-(cyclopropylmethyl)-5-[1-(3-phenylphenyl)ethenyl]-21-oxa-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol?

The IUPAC name of (3S)-20-(cyclopropylmethyl)-5-[1-(3-phenylphenyl)ethenyl]-21-oxa-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol (CID 90392354) is (3S)-20-(cyclopropylmethyl)-5-[1-(3-phenylphenyl)ethenyl]-21-oxa-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol.

What is the SMILES notation for (3S)-20-(cyclopropylmethyl)-5-[1-(3-phenylphenyl)ethenyl]-21-oxa-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol?

The canonical SMILES for (3S)-20-(cyclopropylmethyl)-5-[1-(3-phenylphenyl)ethenyl]-21-oxa-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol is C=C(c1cccc(-c2ccccc2)c1)N1C[C@H]2OC34CCC1C2C31CCN(CC2CC2)C4Cc2ccc(O)cc21.

What is the InChIKey of (3S)-20-(cyclopropylmethyl)-5-[1-(3-phenylphenyl)ethenyl]-21-oxa-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol?

The InChIKey is KTLUSESDCCNTRW-VXYDPBJZSA-N. The full InChI is InChI=1S/C36H38N2O2/c1-23(26-8-5-9-27(18-26)25-6-3-2-4-7-25)38-22-32-34-31(38)14-15-36(40-32)33-19-28-12-13-29(39)20-30(28)35(34,36)16-17-37(33)21-24-10-11-24/h2-9,12-13,18,20,24,31-34,39H,1,10-11,14-17,19,21-22H2/t31?,32-,33?,34?,35?,36?/m1/s1.

What are the key properties of (3S)-20-(cyclopropylmethyl)-5-[1-(3-phenylphenyl)ethenyl]-21-oxa-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol?

(3S)-20-(cyclopropylmethyl)-5-[1-(3-phenylphenyl)ethenyl]-21-oxa-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol has a molecular weight of 530.71 g/mol, XLogP of 6.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-20-(cyclopropylmethyl)-5-[1-(3-phenylphenyl)ethenyl]-21-oxa-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol is sourced from PubChem (CID 90392354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).