(1R,12S,13S,14R,19S,21S)-14-ethyl-9-[(1S,12S,14R,15E)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]-10-oxa-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-triene

C38H44N4O — CID 101420890

IUPAC(1R,12S,13S,14R,19S,21S)-14-ethyl-9-[(1S,12S,14R,15E)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]-10-oxa-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-triene
SMILESC/C=C1/CN2[C@H]3C[C@@H]1C(C1OC[C@H]4[C@H]5C[C@@H]6N(CC[C@@]67c6ccccc6N1[C@@H]47)C[C@@H]5CC)[C@@H]2Cc1c3[nH]c2ccccc12
InChIInChI=1S/C38H44N4O/c1-3-21-18-40-14-13-38-28-10-6-8-12-30(28)42-36(38)27(24(21)17-33(38)40)20-43-37(42)34-25-15-32-35-26(23-9-5-7-11-29(23)39-35)16-31(34)41(32)19-22(25)4-2/h4-12,21,24-25,27,31-34,36-37,39H,3,13-20H2,1-2H3/b22-4-/t21-,24-,25-,27-,31-,32-,33-,34?,36-,37?,38+/m0/s1
InChIKeyCSVWQRLFFUNUND-CPOIRMJGSA-N
MW572.80 g/mol
LogP6.26
Rot. Bonds2

About (1R,12S,13S,14R,19S,21S)-14-ethyl-9-[(1S,12S,14R,15E)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]-10-oxa-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-triene

(1R,12S,13S,14R,19S,21S)-14-ethyl-9-[(1S,12S,14R,15E)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]-10-oxa-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-triene (PubChem CID 101420890) has the molecular formula C38H44N4O and a molecular weight of 572.80 g/mol. Its IUPAC name is (1R,12S,13S,14R,19S,21S)-14-ethyl-9-[(1S,12S,14R,15E)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]-10-oxa-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-triene.

Molecular Properties

Compound Name(1R,12S,13S,14R,19S,21S)-14-ethyl-9-[(1S,12S,14R,15E)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]-10-oxa-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-triene
PubChem CID101420890
Molecular FormulaC38H44N4O
Molecular Weight572.80 g/mol
Exact Mass572.35
IUPAC Name(1R,12S,13S,14R,19S,21S)-14-ethyl-9-[(1S,12S,14R,15E)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]-10-oxa-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-triene
SMILESC/C=C1/CN2[C@H]3C[C@@H]1C(C1OC[C@H]4[C@H]5C[C@@H]6N(CC[C@@]67c6ccccc6N1[C@@H]47)C[C@@H]5CC)[C@@H]2Cc1c3[nH]c2ccccc12
InChIInChI=1S/C38H44N4O/c1-3-21-18-40-14-13-38-28-10-6-8-12-30(28)42-36(38)27(24(21)17-33(38)40)20-43-37(42)34-25-15-32-35-26(23-9-5-7-11-29(23)39-35)16-31(34)41(32)19-22(25)4-2/h4-12,21,24-25,27,31-34,36-37,39H,3,13-20H2,1-2H3/b22-4-/t21-,24-,25-,27-,31-,32-,33-,34?,36-,37?,38+/m0/s1
InChIKeyCSVWQRLFFUNUND-CPOIRMJGSA-N
XLogP6.26
TPSA34.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.80
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,12S,13S,14R,19S,21S)-14-ethyl-9-[(1S,12S,14R,15E)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]-10-oxa-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-triene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,9S,12S,13S,14S,19R,21S)-14-ethyl-9-[(1S,12S,14S,15E)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]-10-oxa-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-triene
CID 134716661
(1R,9R,10S,11R,13S,17R,25R,26S,27R,33S,35S,37S,39E)-28,39-di(ethylidene)-36-oxa-8,14,24,30-tetrazadodecacyclo[25.5.2.211,14.11,26.19,25.110,17.02,7.013,17.018,23.030,33.08,35.024,37]nonatriaconta-2,4,6,18,20,22-hexaene
CID 163194269
[(1S,13S,14S,15Z)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]methanol
CID 175754476
(1S,12S,13S,14R)-13-(dimethoxymethyl)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene
CID 162944549
methyl (1S,14S,15E)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate
CID 6436185
methyl (12R,14S,15Z)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate
CID 11969544
(4aR,5aS,8aS,13aR,15aS,15bS)-15-[(2S,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-2,4a,5,5a,7,8,13a,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline
CID 171319334
1-[(1R,11R,17R)-12-ethyl-10-methyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-8-yl]ethanone
CID 135639111
1-[(1R,9S,10S,11S,12R,17S)-12-ethyl-10-methyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-8-yl]ethanone
CID 6572761
(1R,9S,10R,11R,13S,17R,25S,26R,27S,28Z,33S,36R,37S,39Z)-28,39-di(ethylidene)-25-methoxy-35-oxa-8,14,24,30-tetrazadodecacyclo[25.5.2.211,14.11,26.19,26.110,17.02,7.013,17.018,23.030,33.08,36.024,37]nonatriaconta-2,4,6,18,20,22-hexaene
CID 102146738
methyl (15Z)-13-(acetyloxymethyl)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate
CID 5374213
(2S,13S,16R,19R)-19-methyl-18-oxa-1,11-diazahexacyclo[11.8.0.02,16.04,12.05,10.015,20]henicosa-4(12),5,7,9-tetraen-19-ol
CID 14825777

Frequently Asked Questions

What is the IUPAC name of (1R,12S,13S,14R,19S,21S)-14-ethyl-9-[(1S,12S,14R,15E)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]-10-oxa-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-triene?
The IUPAC name of (1R,12S,13S,14R,19S,21S)-14-ethyl-9-[(1S,12S,14R,15E)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]-10-oxa-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-triene (CID 101420890) is (1R,12S,13S,14R,19S,21S)-14-ethyl-9-[(1S,12S,14R,15E)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]-10-oxa-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-triene.
What is the SMILES notation for (1R,12S,13S,14R,19S,21S)-14-ethyl-9-[(1S,12S,14R,15E)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]-10-oxa-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-triene?
The canonical SMILES for (1R,12S,13S,14R,19S,21S)-14-ethyl-9-[(1S,12S,14R,15E)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]-10-oxa-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-triene is C/C=C1/CN2[C@H]3C[C@@H]1C(C1OC[C@H]4[C@H]5C[C@@H]6N(CC[C@@]67c6ccccc6N1[C@@H]47)C[C@@H]5CC)[C@@H]2Cc1c3[nH]c2ccccc12.
What is the InChIKey of (1R,12S,13S,14R,19S,21S)-14-ethyl-9-[(1S,12S,14R,15E)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]-10-oxa-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-triene?
The InChIKey is CSVWQRLFFUNUND-CPOIRMJGSA-N. The full InChI is InChI=1S/C38H44N4O/c1-3-21-18-40-14-13-38-28-10-6-8-12-30(28)42-36(38)27(24(21)17-33(38)40)20-43-37(42)34-25-15-32-35-26(23-9-5-7-11-29(23)39-35)16-31(34)41(32)19-22(25)4-2/h4-12,21,24-25,27,31-34,36-37,39H,3,13-20H2,1-2H3/b22-4-/t21-,24-,25-,27-,31-,32-,33-,34?,36-,37?,38+/m0/s1.
What are the key properties of (1R,12S,13S,14R,19S,21S)-14-ethyl-9-[(1S,12S,14R,15E)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]-10-oxa-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-triene?
(1R,12S,13S,14R,19S,21S)-14-ethyl-9-[(1S,12S,14R,15E)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]-10-oxa-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-triene has a molecular weight of 572.80 g/mol, XLogP of 6.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,12S,13S,14R,19S,21S)-14-ethyl-9-[(1S,12S,14R,15E)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]-10-oxa-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-triene is sourced from PubChem (CID 101420890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).