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

C43H54N4O4 — CID 155527642

IUPAC[(1S,12S,13R,14R,15E)-15-ethylidene-7-methoxy-6-[[(1S,12S,13R,16S,17R,18R)-16-methoxy-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-17-yl]methyl]-3-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)c2cc(C[C@@H]3[C@@H]4C[C@H]5c6c(c7ccccc7n6C)C[C@@H]([C@@H]4CO[C@]3(C)OC)N5C)c(OC)cc12
InChIInChI=1S/C43H54N4O4/c1-8-23-20-47-37-18-30-28-19-40(49-6)24(14-35(28)46(5)42(30)39(47)15-26(23)31(37)21-48)13-33-27-16-38-41-29(25-11-9-10-12-34(25)45(41)4)17-36(44(38)3)32(27)22-51-43(33,2)50-7/h8-12,14,19,26-27,31-33,36-39,48H,13,15-18,20-22H2,1-7H3/b23-8-/t26-,27+,31+,32+,33+,36-,37-,38-,39-,43-/m0/s1
InChIKeyRLDMZSMJFGJOJF-USEJASTJSA-N
MW690.93 g/mol
LogP6.32
Rot. Bonds5

About [(1S,12S,13R,14R,15E)-15-ethylidene-7-methoxy-6-[[(1S,12S,13R,16S,17R,18R)-16-methoxy-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-17-yl]methyl]-3-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-6-[[(1S,12S,13R,16S,17R,18R)-16-methoxy-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-17-yl]methyl]-3-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 155527642) has the molecular formula C43H54N4O4 and a molecular weight of 690.93 g/mol. Its IUPAC name is [(1S,12S,13R,14R,15E)-15-ethylidene-7-methoxy-6-[[(1S,12S,13R,16S,17R,18R)-16-methoxy-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-17-yl]methyl]-3-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-6-[[(1S,12S,13R,16S,17R,18R)-16-methoxy-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-17-yl]methyl]-3-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 CID155527642
Molecular FormulaC43H54N4O4
Molecular Weight690.93 g/mol
Exact Mass690.41
IUPAC Name[(1S,12S,13R,14R,15E)-15-ethylidene-7-methoxy-6-[[(1S,12S,13R,16S,17R,18R)-16-methoxy-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-17-yl]methyl]-3-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)c2cc(C[C@@H]3[C@@H]4C[C@H]5c6c(c7ccccc7n6C)C[C@@H]([C@@H]4CO[C@]3(C)OC)N5C)c(OC)cc12
InChIInChI=1S/C43H54N4O4/c1-8-23-20-47-37-18-30-28-19-40(49-6)24(14-35(28)46(5)42(30)39(47)15-26(23)31(37)21-48)13-33-27-16-38-41-29(25-11-9-10-12-34(25)45(41)4)17-36(44(38)3)32(27)22-51-43(33,2)50-7/h8-12,14,19,26-27,31-33,36-39,48H,13,15-18,20-22H2,1-7H3/b23-8-/t26-,27+,31+,32+,33+,36-,37-,38-,39-,43-/m0/s1
InChIKeyRLDMZSMJFGJOJF-USEJASTJSA-N
XLogP6.32
TPSA64.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.93
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-6-[[(1S,12S,13R,16S,17R,18R)-16-methoxy-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-17-yl]methyl]-3-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-6-[[(1S,12S,13R,16S,17R,18R)-16-methoxy-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-17-yl]methyl]-3-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-6-[[(1S,12S,13R,16S,17R,18R)-16-methoxy-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-17-yl]methyl]-3-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 155527642) is [(1S,12S,13R,14R,15E)-15-ethylidene-7-methoxy-6-[[(1S,12S,13R,16S,17R,18R)-16-methoxy-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-17-yl]methyl]-3-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-6-[[(1S,12S,13R,16S,17R,18R)-16-methoxy-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-17-yl]methyl]-3-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-6-[[(1S,12S,13R,16S,17R,18R)-16-methoxy-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-17-yl]methyl]-3-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)c2cc(C[C@@H]3[C@@H]4C[C@H]5c6c(c7ccccc7n6C)C[C@@H]([C@@H]4CO[C@]3(C)OC)N5C)c(OC)cc12.
What is the InChIKey of [(1S,12S,13R,14R,15E)-15-ethylidene-7-methoxy-6-[[(1S,12S,13R,16S,17R,18R)-16-methoxy-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-17-yl]methyl]-3-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 RLDMZSMJFGJOJF-USEJASTJSA-N. The full InChI is InChI=1S/C43H54N4O4/c1-8-23-20-47-37-18-30-28-19-40(49-6)24(14-35(28)46(5)42(30)39(47)15-26(23)31(37)21-48)13-33-27-16-38-41-29(25-11-9-10-12-34(25)45(41)4)17-36(44(38)3)32(27)22-51-43(33,2)50-7/h8-12,14,19,26-27,31-33,36-39,48H,13,15-18,20-22H2,1-7H3/b23-8-/t26-,27+,31+,32+,33+,36-,37-,38-,39-,43-/m0/s1.
What are the key properties of [(1S,12S,13R,14R,15E)-15-ethylidene-7-methoxy-6-[[(1S,12S,13R,16S,17R,18R)-16-methoxy-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-17-yl]methyl]-3-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-6-[[(1S,12S,13R,16S,17R,18R)-16-methoxy-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-17-yl]methyl]-3-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 690.93 g/mol, XLogP of 6.32, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,12S,13R,14R,15E)-15-ethylidene-7-methoxy-6-[[(1S,12S,13R,16S,17R,18R)-16-methoxy-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-17-yl]methyl]-3-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 155527642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).