(8S,15S,19S)-15-ethyl-5-[(15S,17R,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-8-methoxy-1,11-diazapentacyclo[9.7.1.02,7.08,19.015,19]nonadeca-2(7),3,5-trien-4-ol

C39H50N4O2 — CID 162978129

About (8S,15S,19S)-15-ethyl-5-[(15S,17R,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-8-methoxy-1,11-diazapentacyclo[9.7.1.02,7.08,19.015,19]nonadeca-2(7),3,5-trien-4-ol

(8S,15S,19S)-15-ethyl-5-[(15S,17R,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-8-methoxy-1,11-diazapentacyclo[9.7.1.02,7.08,19.015,19]nonadeca-2(7),3,5-trien-4-ol (PubChem CID 162978129) has the molecular formula C39H50N4O2 and a molecular weight of 606.86 g/mol. Its IUPAC name is (8S,15S,19S)-15-ethyl-5-[(15S,17R,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-8-methoxy-1,11-diazapentacyclo[9.7.1.02,7.08,19.015,19]nonadeca-2(7),3,5-trien-4-ol.

Molecular Properties

• Compound Name: (8S,15S,19S)-15-ethyl-5-[(15S,17R,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-8-methoxy-1,11-diazapentacyclo[9.7.1.02,7.08,19.015,19]nonadeca-2(7),3,5-trien-4-ol
• PubChem CID: 162978129
• Molecular Formula: C39H50N4O2
• Molecular Weight: 606.86 g/mol
• Exact Mass: 606.39
• IUPAC Name: (8S,15S,19S)-15-ethyl-5-[(15S,17R,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-8-methoxy-1,11-diazapentacyclo[9.7.1.02,7.08,19.015,19]nonadeca-2(7),3,5-trien-4-ol
• SMILES: CC[C@]12CCCN3CCc4c(n(c5ccccc45)[C@@H](c4cc5c(cc4O)N4CCC[C@]6(CC)CCCN7CC[C@@]5(OC)[C@@]746)C1)[C@@H]32
• InChI: InChI=1S/C39H50N4O2/c1-4-36-14-8-18-40-21-13-27-26-11-6-7-12-30(26)43(34(27)35(36)40)32(25-36)28-23-29-31(24-33(28)44)42-20-10-16-37(5-2)15-9-19-41-22-17-38(29,45-3)39(37,41)42/h6-7,11-12,23-24,32,35,44H,4-5,8-10,13-22,25H2,1-3H3/t32-,35-,36+,37+,38+,39+/m1/s1
• InChIKey: DEBZGICRRHOADF-TUVHATKYSA-N
• XLogP: 7.48
• TPSA: 44.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.86
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8S,15S,19S)-15-ethyl-5-[(15S,17R,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-8-methoxy-1,11-diazapentacyclo[9.7.1.02,7.08,19.015,19]nonadeca-2(7),3,5-trien-4-ol?

The IUPAC name of (8S,15S,19S)-15-ethyl-5-[(15S,17R,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-8-methoxy-1,11-diazapentacyclo[9.7.1.02,7.08,19.015,19]nonadeca-2(7),3,5-trien-4-ol (CID 162978129) is (8S,15S,19S)-15-ethyl-5-[(15S,17R,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-8-methoxy-1,11-diazapentacyclo[9.7.1.02,7.08,19.015,19]nonadeca-2(7),3,5-trien-4-ol.

What is the SMILES notation for (8S,15S,19S)-15-ethyl-5-[(15S,17R,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-8-methoxy-1,11-diazapentacyclo[9.7.1.02,7.08,19.015,19]nonadeca-2(7),3,5-trien-4-ol?

The canonical SMILES for (8S,15S,19S)-15-ethyl-5-[(15S,17R,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-8-methoxy-1,11-diazapentacyclo[9.7.1.02,7.08,19.015,19]nonadeca-2(7),3,5-trien-4-ol is CC[C@]12CCCN3CCc4c(n(c5ccccc45)[C@@H](c4cc5c(cc4O)N4CCC[C@]6(CC)CCCN7CC[C@@]5(OC)[C@@]746)C1)[C@@H]32.

What is the InChIKey of (8S,15S,19S)-15-ethyl-5-[(15S,17R,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-8-methoxy-1,11-diazapentacyclo[9.7.1.02,7.08,19.015,19]nonadeca-2(7),3,5-trien-4-ol?

The InChIKey is DEBZGICRRHOADF-TUVHATKYSA-N. The full InChI is InChI=1S/C39H50N4O2/c1-4-36-14-8-18-40-21-13-27-26-11-6-7-12-30(26)43(34(27)35(36)40)32(25-36)28-23-29-31(24-33(28)44)42-20-10-16-37(5-2)15-9-19-41-22-17-38(29,45-3)39(37,41)42/h6-7,11-12,23-24,32,35,44H,4-5,8-10,13-22,25H2,1-3H3/t32-,35-,36+,37+,38+,39+/m1/s1.

What are the key properties of (8S,15S,19S)-15-ethyl-5-[(15S,17R,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-8-methoxy-1,11-diazapentacyclo[9.7.1.02,7.08,19.015,19]nonadeca-2(7),3,5-trien-4-ol?

(8S,15S,19S)-15-ethyl-5-[(15S,17R,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-8-methoxy-1,11-diazapentacyclo[9.7.1.02,7.08,19.015,19]nonadeca-2(7),3,5-trien-4-ol has a molecular weight of 606.86 g/mol, XLogP of 7.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,15S,19S)-15-ethyl-5-[(15S,17R,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-8-methoxy-1,11-diazapentacyclo[9.7.1.02,7.08,19.015,19]nonadeca-2(7),3,5-trien-4-ol is sourced from PubChem (CID 162978129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).