(1S,9S,12S,19S)-12-ethyl-6-[(15S,17R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-3-ol

C38H48N4O — CID 171354761

About (1S,9S,12S,19S)-12-ethyl-6-[(15S,17R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-3-ol

(1S,9S,12S,19S)-12-ethyl-6-[(15S,17R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-3-ol (PubChem CID 171354761) has the molecular formula C38H48N4O and a molecular weight of 576.83 g/mol. Its IUPAC name is (1S,9S,12S,19S)-12-ethyl-6-[(15S,17R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-3-ol.

Molecular Properties

• Compound Name: (1S,9S,12S,19S)-12-ethyl-6-[(15S,17R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-3-ol
• PubChem CID: 171354761
• Molecular Formula: C38H48N4O
• Molecular Weight: 576.83 g/mol
• Exact Mass: 576.38
• IUPAC Name: (1S,9S,12S,19S)-12-ethyl-6-[(15S,17R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-3-ol
• SMILES: CC[C@]12CCCN3CCc4c(n(c5ccccc45)[C@@H](c4ccc(O)c5c4N[C@H]4CC[C@]6(CC)CCCN7CC[C@]54[C@@H]76)C1)C32
• InChI: InChI=1S/C38H48N4O/c1-3-36-15-7-20-41-22-18-38(35(36)41)30(13-17-36)39-32-26(11-12-29(43)31(32)38)28-23-37(4-2)16-8-19-40-21-14-25-24-9-5-6-10-27(24)42(28)33(25)34(37)40/h5-6,9-12,28,30,34-35,39,43H,3-4,7-8,13-23H2,1-2H3/t28-,30+,34?,35+,36+,37+,38-/m1/s1
• InChIKey: HHCOPHVLECRPRE-AUERUPSWSA-N
• XLogP: 7.52
• TPSA: 43.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.83
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1S,9S,12S,19S)-12-ethyl-6-[(15S,17R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-3-ol?

The IUPAC name of (1S,9S,12S,19S)-12-ethyl-6-[(15S,17R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-3-ol (CID 171354761) is (1S,9S,12S,19S)-12-ethyl-6-[(15S,17R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-3-ol.

What is the SMILES notation for (1S,9S,12S,19S)-12-ethyl-6-[(15S,17R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-3-ol?

The canonical SMILES for (1S,9S,12S,19S)-12-ethyl-6-[(15S,17R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-3-ol is CC[C@]12CCCN3CCc4c(n(c5ccccc45)[C@@H](c4ccc(O)c5c4N[C@H]4CC[C@]6(CC)CCCN7CC[C@]54[C@@H]76)C1)C32.

What is the InChIKey of (1S,9S,12S,19S)-12-ethyl-6-[(15S,17R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-3-ol?

The InChIKey is HHCOPHVLECRPRE-AUERUPSWSA-N. The full InChI is InChI=1S/C38H48N4O/c1-3-36-15-7-20-41-22-18-38(35(36)41)30(13-17-36)39-32-26(11-12-29(43)31(32)38)28-23-37(4-2)16-8-19-40-21-14-25-24-9-5-6-10-27(24)42(28)33(25)34(37)40/h5-6,9-12,28,30,34-35,39,43H,3-4,7-8,13-23H2,1-2H3/t28-,30+,34?,35+,36+,37+,38-/m1/s1.

What are the key properties of (1S,9S,12S,19S)-12-ethyl-6-[(15S,17R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-3-ol?

(1S,9S,12S,19S)-12-ethyl-6-[(15S,17R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-3-ol has a molecular weight of 576.83 g/mol, XLogP of 7.52, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,9S,12S,19S)-12-ethyl-6-[(15S,17R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-3-ol is sourced from PubChem (CID 171354761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).