[(1S,12S,13R,14R,15E)-15-ethylidene-7-methoxy-3-methyl-8-[[(1S,12S,13R,18R)-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8,16-pentaen-17-yl]methyl]-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-13-yl]methanol

C42H50N4O3 — CID 155526684

IUPAC[(1S,12S,13R,14R,15E)-15-ethylidene-7-methoxy-3-methyl-8-[[(1S,12S,13R,18R)-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8,16-pentaen-17-yl]methyl]-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-13-yl]methanol
SMILESC/C=C1/CN2[C@H]3C[C@@H]1[C@@H](CO)[C@@H]2Cc1c3n(C)c2ccc(OC)c(CC3=C(C)OC[C@@H]4[C@H]3C[C@H]3c5c(c6ccccc6n5C)C[C@@H]4N3C)c12
InChIInChI=1S/C42H50N4O3/c1-7-23-19-46-36-18-30-40-29(39(48-6)13-12-34(40)45(5)42(30)38(46)15-26(23)31(36)20-47)14-25-22(2)49-21-32-27(25)16-37-41-28(17-35(32)43(37)3)24-10-8-9-11-33(24)44(41)4/h7-13,26-27,31-32,35-38,47H,14-21H2,1-6H3/b23-7-/t26-,27-,31+,32+,35-,36-,37-,38-/m0/s1
InChIKeyFQLHCTCYYUYADL-DQJNRDIMSA-N
MW658.89 g/mol
LogP6.62
Rot. Bonds4

About [(1S,12S,13R,14R,15E)-15-ethylidene-7-methoxy-3-methyl-8-[[(1S,12S,13R,18R)-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8,16-pentaen-17-yl]methyl]-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-13-yl]methanol

[(1S,12S,13R,14R,15E)-15-ethylidene-7-methoxy-3-methyl-8-[[(1S,12S,13R,18R)-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8,16-pentaen-17-yl]methyl]-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-13-yl]methanol (PubChem CID 155526684) has the molecular formula C42H50N4O3 and a molecular weight of 658.89 g/mol. Its IUPAC name is [(1S,12S,13R,14R,15E)-15-ethylidene-7-methoxy-3-methyl-8-[[(1S,12S,13R,18R)-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8,16-pentaen-17-yl]methyl]-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-13-yl]methanol.

Molecular Properties

Compound Name[(1S,12S,13R,14R,15E)-15-ethylidene-7-methoxy-3-methyl-8-[[(1S,12S,13R,18R)-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8,16-pentaen-17-yl]methyl]-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-13-yl]methanol
PubChem CID155526684
Molecular FormulaC42H50N4O3
Molecular Weight658.89 g/mol
Exact Mass658.39
IUPAC Name[(1S,12S,13R,14R,15E)-15-ethylidene-7-methoxy-3-methyl-8-[[(1S,12S,13R,18R)-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8,16-pentaen-17-yl]methyl]-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-13-yl]methanol
SMILESC/C=C1/CN2[C@H]3C[C@@H]1[C@@H](CO)[C@@H]2Cc1c3n(C)c2ccc(OC)c(CC3=C(C)OC[C@@H]4[C@H]3C[C@H]3c5c(c6ccccc6n5C)C[C@@H]4N3C)c12
InChIInChI=1S/C42H50N4O3/c1-7-23-19-46-36-18-30-40-29(39(48-6)13-12-34(40)45(5)42(30)38(46)15-26(23)31(36)20-47)14-25-22(2)49-21-32-27(25)16-37-41-28(17-35(32)43(37)3)24-10-8-9-11-33(24)44(41)4/h7-13,26-27,31-32,35-38,47H,14-21H2,1-6H3/b23-7-/t26-,27-,31+,32+,35-,36-,37-,38-/m0/s1
InChIKeyFQLHCTCYYUYADL-DQJNRDIMSA-N
XLogP6.62
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 ≤ 56.62
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)-15-ethylidene-7-methoxy-3-methyl-8-[[(1S,12S,13R,18R)-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8,16-pentaen-17-yl]methyl]-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-13-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,12S,13R,14R,15E)-15-ethylidene-7-methoxy-3-methyl-8-[[(1S,12S,13R,18R)-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8,16-pentaen-17-yl]methyl]-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-13-yl]methanol?
The IUPAC name of [(1S,12S,13R,14R,15E)-15-ethylidene-7-methoxy-3-methyl-8-[[(1S,12S,13R,18R)-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8,16-pentaen-17-yl]methyl]-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-13-yl]methanol (CID 155526684) is [(1S,12S,13R,14R,15E)-15-ethylidene-7-methoxy-3-methyl-8-[[(1S,12S,13R,18R)-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8,16-pentaen-17-yl]methyl]-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-13-yl]methanol.
What is the SMILES notation for [(1S,12S,13R,14R,15E)-15-ethylidene-7-methoxy-3-methyl-8-[[(1S,12S,13R,18R)-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8,16-pentaen-17-yl]methyl]-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-13-yl]methanol?
The canonical SMILES for [(1S,12S,13R,14R,15E)-15-ethylidene-7-methoxy-3-methyl-8-[[(1S,12S,13R,18R)-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8,16-pentaen-17-yl]methyl]-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-13-yl]methanol is C/C=C1/CN2[C@H]3C[C@@H]1[C@@H](CO)[C@@H]2Cc1c3n(C)c2ccc(OC)c(CC3=C(C)OC[C@@H]4[C@H]3C[C@H]3c5c(c6ccccc6n5C)C[C@@H]4N3C)c12.
What is the InChIKey of [(1S,12S,13R,14R,15E)-15-ethylidene-7-methoxy-3-methyl-8-[[(1S,12S,13R,18R)-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8,16-pentaen-17-yl]methyl]-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-13-yl]methanol?
The InChIKey is FQLHCTCYYUYADL-DQJNRDIMSA-N. The full InChI is InChI=1S/C42H50N4O3/c1-7-23-19-46-36-18-30-40-29(39(48-6)13-12-34(40)45(5)42(30)38(46)15-26(23)31(36)20-47)14-25-22(2)49-21-32-27(25)16-37-41-28(17-35(32)43(37)3)24-10-8-9-11-33(24)44(41)4/h7-13,26-27,31-32,35-38,47H,14-21H2,1-6H3/b23-7-/t26-,27-,31+,32+,35-,36-,37-,38-/m0/s1.
What are the key properties of [(1S,12S,13R,14R,15E)-15-ethylidene-7-methoxy-3-methyl-8-[[(1S,12S,13R,18R)-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8,16-pentaen-17-yl]methyl]-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-13-yl]methanol?
[(1S,12S,13R,14R,15E)-15-ethylidene-7-methoxy-3-methyl-8-[[(1S,12S,13R,18R)-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8,16-pentaen-17-yl]methyl]-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-13-yl]methanol has a molecular weight of 658.89 g/mol, XLogP of 6.62, 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)-15-ethylidene-7-methoxy-3-methyl-8-[[(1S,12S,13R,18R)-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8,16-pentaen-17-yl]methyl]-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-13-yl]methanol is sourced from PubChem (CID 155526684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).