[(1S,12S,13R,14R,15E)-6-[1-[(1S,12S,13R,18R)-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8,16-pentaen-17-yl]ethyl]-15-ethylidene-7-methoxy-3-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]methanol

C42H50N4O3 — CID 155520774

IUPAC[(1S,12S,13R,14R,15E)-6-[1-[(1S,12S,13R,18R)-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8,16-pentaen-17-yl]ethyl]-15-ethylidene-7-methoxy-3-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]methanol
SMILESC/C=C1/CN2[C@H]3C[C@@H]1[C@@H](CO)[C@@H]2Cc1c3n(C)c2cc(C(C)C3=COC[C@@H]4[C@H]3C[C@H]3c5c(c6ccccc6n5C)C[C@@H]4N3C)c(OC)cc12
InChIInChI=1S/C42H50N4O3/c1-7-23-18-46-37-16-30-28-17-40(48-6)25(12-35(28)45(5)42(30)39(46)13-26(23)31(37)19-47)22(2)32-20-49-21-33-27(32)14-38-41-29(15-36(33)43(38)3)24-10-8-9-11-34(24)44(41)4/h7-12,17,20,22,26-27,31,33,36-39,47H,13-16,18-19,21H2,1-6H3/b23-7-/t22?,26-,27-,31+,33+,36-,37-,38-,39-/m0/s1
InChIKeySLEIFCPYNNRIMW-PPMXTBJNSA-N
MW658.89 g/mol
LogP6.79
Rot. Bonds4

About [(1S,12S,13R,14R,15E)-6-[1-[(1S,12S,13R,18R)-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8,16-pentaen-17-yl]ethyl]-15-ethylidene-7-methoxy-3-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]methanol

[(1S,12S,13R,14R,15E)-6-[1-[(1S,12S,13R,18R)-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8,16-pentaen-17-yl]ethyl]-15-ethylidene-7-methoxy-3-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]methanol (PubChem CID 155520774) has the molecular formula C42H50N4O3 and a molecular weight of 658.89 g/mol. Its IUPAC name is [(1S,12S,13R,14R,15E)-6-[1-[(1S,12S,13R,18R)-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8,16-pentaen-17-yl]ethyl]-15-ethylidene-7-methoxy-3-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]methanol.

Molecular Properties

Compound Name[(1S,12S,13R,14R,15E)-6-[1-[(1S,12S,13R,18R)-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8,16-pentaen-17-yl]ethyl]-15-ethylidene-7-methoxy-3-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]methanol
PubChem CID155520774
Molecular FormulaC42H50N4O3
Molecular Weight658.89 g/mol
Exact Mass658.39
IUPAC Name[(1S,12S,13R,14R,15E)-6-[1-[(1S,12S,13R,18R)-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8,16-pentaen-17-yl]ethyl]-15-ethylidene-7-methoxy-3-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]methanol
SMILESC/C=C1/CN2[C@H]3C[C@@H]1[C@@H](CO)[C@@H]2Cc1c3n(C)c2cc(C(C)C3=COC[C@@H]4[C@H]3C[C@H]3c5c(c6ccccc6n5C)C[C@@H]4N3C)c(OC)cc12
InChIInChI=1S/C42H50N4O3/c1-7-23-18-46-37-16-30-28-17-40(48-6)25(12-35(28)45(5)42(30)39(46)13-26(23)31(37)19-47)22(2)32-20-49-21-33-27(32)14-38-41-29(15-36(33)43(38)3)24-10-8-9-11-34(24)44(41)4/h7-12,17,20,22,26-27,31,33,36-39,47H,13-16,18-19,21H2,1-6H3/b23-7-/t22?,26-,27-,31+,33+,36-,37-,38-,39-/m0/s1
InChIKeySLEIFCPYNNRIMW-PPMXTBJNSA-N
XLogP6.79
TPSA55.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.89
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,12S,13R,14R,15E)-6-[1-[(1S,12S,13R,18R)-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8,16-pentaen-17-yl]ethyl]-15-ethylidene-7-methoxy-3-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,12S,13R,14R,15E)-6-[1-[(1S,12S,13R,18R)-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8,16-pentaen-17-yl]ethyl]-15-ethylidene-7-methoxy-3-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]methanol?
The IUPAC name of [(1S,12S,13R,14R,15E)-6-[1-[(1S,12S,13R,18R)-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8,16-pentaen-17-yl]ethyl]-15-ethylidene-7-methoxy-3-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]methanol (CID 155520774) is [(1S,12S,13R,14R,15E)-6-[1-[(1S,12S,13R,18R)-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8,16-pentaen-17-yl]ethyl]-15-ethylidene-7-methoxy-3-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]methanol.
What is the SMILES notation for [(1S,12S,13R,14R,15E)-6-[1-[(1S,12S,13R,18R)-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8,16-pentaen-17-yl]ethyl]-15-ethylidene-7-methoxy-3-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]methanol?
The canonical SMILES for [(1S,12S,13R,14R,15E)-6-[1-[(1S,12S,13R,18R)-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8,16-pentaen-17-yl]ethyl]-15-ethylidene-7-methoxy-3-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]methanol is C/C=C1/CN2[C@H]3C[C@@H]1[C@@H](CO)[C@@H]2Cc1c3n(C)c2cc(C(C)C3=COC[C@@H]4[C@H]3C[C@H]3c5c(c6ccccc6n5C)C[C@@H]4N3C)c(OC)cc12.
What is the InChIKey of [(1S,12S,13R,14R,15E)-6-[1-[(1S,12S,13R,18R)-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8,16-pentaen-17-yl]ethyl]-15-ethylidene-7-methoxy-3-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]methanol?
The InChIKey is SLEIFCPYNNRIMW-PPMXTBJNSA-N. The full InChI is InChI=1S/C42H50N4O3/c1-7-23-18-46-37-16-30-28-17-40(48-6)25(12-35(28)45(5)42(30)39(46)13-26(23)31(37)19-47)22(2)32-20-49-21-33-27(32)14-38-41-29(15-36(33)43(38)3)24-10-8-9-11-34(24)44(41)4/h7-12,17,20,22,26-27,31,33,36-39,47H,13-16,18-19,21H2,1-6H3/b23-7-/t22?,26-,27-,31+,33+,36-,37-,38-,39-/m0/s1.
What are the key properties of [(1S,12S,13R,14R,15E)-6-[1-[(1S,12S,13R,18R)-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8,16-pentaen-17-yl]ethyl]-15-ethylidene-7-methoxy-3-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]methanol?
[(1S,12S,13R,14R,15E)-6-[1-[(1S,12S,13R,18R)-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8,16-pentaen-17-yl]ethyl]-15-ethylidene-7-methoxy-3-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]methanol has a molecular weight of 658.89 g/mol, XLogP of 6.79, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,12S,13R,14R,15E)-6-[1-[(1S,12S,13R,18R)-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8,16-pentaen-17-yl]ethyl]-15-ethylidene-7-methoxy-3-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]methanol is sourced from PubChem (CID 155520774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).