(1R,12S,19S)-12-ethyl-6-[(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]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8-tetraen-3-ol

C38H46N4O — CID 134153515

IUPAC(1R,12S,19S)-12-ethyl-6-[(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]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8-tetraen-3-ol
SMILESCC[C@]12CCCN3CCc4c(n(c5ccccc45)[C@@H](c4ccc(O)c5c4N=C4CC[C@]6(CC)CCCN7CC[C@@]45[C@@H]76)C1)[C@@H]32
InChIInChI=1S/C38H46N4O/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/h5-6,9-12,28,34-35,43H,3-4,7-8,13-23H2,1-2H3/t28-,34-,35+,36+,37+,38-/m1/s1
InChIKeyJZWMWARIKBVAEK-FTBHSVGHSA-N
MW574.81 g/mol
LogP7.81
Rot. Bonds3

About (1R,12S,19S)-12-ethyl-6-[(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]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8-tetraen-3-ol

(1R,12S,19S)-12-ethyl-6-[(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]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8-tetraen-3-ol (PubChem CID 134153515) has the molecular formula C38H46N4O and a molecular weight of 574.81 g/mol. Its IUPAC name is (1R,12S,19S)-12-ethyl-6-[(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]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8-tetraen-3-ol.

Molecular Properties

Compound Name(1R,12S,19S)-12-ethyl-6-[(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]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8-tetraen-3-ol
PubChem CID134153515
Molecular FormulaC38H46N4O
Molecular Weight574.81 g/mol
Exact Mass574.37
IUPAC Name(1R,12S,19S)-12-ethyl-6-[(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]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8-tetraen-3-ol
SMILESCC[C@]12CCCN3CCc4c(n(c5ccccc45)[C@@H](c4ccc(O)c5c4N=C4CC[C@]6(CC)CCCN7CC[C@@]45[C@@H]76)C1)[C@@H]32
InChIInChI=1S/C38H46N4O/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/h5-6,9-12,28,34-35,43H,3-4,7-8,13-23H2,1-2H3/t28-,34-,35+,36+,37+,38-/m1/s1
InChIKeyJZWMWARIKBVAEK-FTBHSVGHSA-N
XLogP7.81
TPSA44.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.81
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,12S,19S)-12-ethyl-6-[(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]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8-tetraen-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,12S,19S)-12-ethyl-6-[(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]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8-tetraen-3-ol?
The IUPAC name of (1R,12S,19S)-12-ethyl-6-[(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]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8-tetraen-3-ol (CID 134153515) is (1R,12S,19S)-12-ethyl-6-[(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]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8-tetraen-3-ol.
What is the SMILES notation for (1R,12S,19S)-12-ethyl-6-[(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]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8-tetraen-3-ol?
The canonical SMILES for (1R,12S,19S)-12-ethyl-6-[(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]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8-tetraen-3-ol is CC[C@]12CCCN3CCc4c(n(c5ccccc45)[C@@H](c4ccc(O)c5c4N=C4CC[C@]6(CC)CCCN7CC[C@@]45[C@@H]76)C1)[C@@H]32.
What is the InChIKey of (1R,12S,19S)-12-ethyl-6-[(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]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8-tetraen-3-ol?
The InChIKey is JZWMWARIKBVAEK-FTBHSVGHSA-N. The full InChI is InChI=1S/C38H46N4O/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/h5-6,9-12,28,34-35,43H,3-4,7-8,13-23H2,1-2H3/t28-,34-,35+,36+,37+,38-/m1/s1.
What are the key properties of (1R,12S,19S)-12-ethyl-6-[(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]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8-tetraen-3-ol?
(1R,12S,19S)-12-ethyl-6-[(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]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8-tetraen-3-ol has a molecular weight of 574.81 g/mol, XLogP of 7.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,12S,19S)-12-ethyl-6-[(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]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8-tetraen-3-ol is sourced from PubChem (CID 134153515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).