(1R,2S,6R,8S,9R,13S,14R,21S)-21-benzyl-20-[2-(1H-indol-3-yl)ethylimino]-14-methyl-4,11-diphenyl-19-oxa-4,11,17-triazahexacyclo[13.6.1.02,6.08,22.09,13.017,21]docos-15(22)-ene-3,5,10,12,16,18-hexone

C48H39N5O7 — CID 11948963

IUPAC(1R,2S,6R,8S,9R,13S,14R,21S)-21-benzyl-20-[2-(1H-indol-3-yl)ethylimino]-14-methyl-4,11-diphenyl-19-oxa-4,11,17-triazahexacyclo[13.6.1.02,6.08,22.09,13.017,21]docos-15(22)-ene-3,5,10,12,16,18-hexone
SMILESC[C@H]1C2=C3[C@@H](C[C@H]4C(=O)N(c5ccccc5)C(=O)[C@H]4[C@H]3[C@@]3(Cc4ccccc4)/C(=N/CCc4c[nH]c5ccccc45)OC(=O)N3C2=O)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21
InChIInChI=1S/C48H39N5O7/c1-26-35-37-32(38-36(26)42(55)52(43(38)56)30-17-9-4-10-18-30)23-33-39(44(57)51(41(33)54)29-15-7-3-8-16-29)40(37)48(24-27-13-5-2-6-14-27)46(60-47(59)53(48)45(35)58)49-22-21-28-25-50-34-20-12-11-19-31(28)34/h2-20,25-26,32-33,36,38-40,50H,21-24H2,1H3/b49-46-/t26-,32+,33+,36-,38+,39+,40-,48-/m0/s1
InChIKeyCZLOURQWYOHXKC-XRGUMDQMSA-N
MW797.87 g/mol
LogP6.28
Rot. Bonds7

About (1R,2S,6R,8S,9R,13S,14R,21S)-21-benzyl-20-[2-(1H-indol-3-yl)ethylimino]-14-methyl-4,11-diphenyl-19-oxa-4,11,17-triazahexacyclo[13.6.1.02,6.08,22.09,13.017,21]docos-15(22)-ene-3,5,10,12,16,18-hexone

(1R,2S,6R,8S,9R,13S,14R,21S)-21-benzyl-20-[2-(1H-indol-3-yl)ethylimino]-14-methyl-4,11-diphenyl-19-oxa-4,11,17-triazahexacyclo[13.6.1.02,6.08,22.09,13.017,21]docos-15(22)-ene-3,5,10,12,16,18-hexone (PubChem CID 11948963) has the molecular formula C48H39N5O7 and a molecular weight of 797.87 g/mol. Its IUPAC name is (1R,2S,6R,8S,9R,13S,14R,21S)-21-benzyl-20-[2-(1H-indol-3-yl)ethylimino]-14-methyl-4,11-diphenyl-19-oxa-4,11,17-triazahexacyclo[13.6.1.02,6.08,22.09,13.017,21]docos-15(22)-ene-3,5,10,12,16,18-hexone.

Molecular Properties

Compound Name(1R,2S,6R,8S,9R,13S,14R,21S)-21-benzyl-20-[2-(1H-indol-3-yl)ethylimino]-14-methyl-4,11-diphenyl-19-oxa-4,11,17-triazahexacyclo[13.6.1.02,6.08,22.09,13.017,21]docos-15(22)-ene-3,5,10,12,16,18-hexone
PubChem CID11948963
Molecular FormulaC48H39N5O7
Molecular Weight797.87 g/mol
Exact Mass797.28
IUPAC Name(1R,2S,6R,8S,9R,13S,14R,21S)-21-benzyl-20-[2-(1H-indol-3-yl)ethylimino]-14-methyl-4,11-diphenyl-19-oxa-4,11,17-triazahexacyclo[13.6.1.02,6.08,22.09,13.017,21]docos-15(22)-ene-3,5,10,12,16,18-hexone
SMILESC[C@H]1C2=C3[C@@H](C[C@H]4C(=O)N(c5ccccc5)C(=O)[C@H]4[C@H]3[C@@]3(Cc4ccccc4)/C(=N/CCc4c[nH]c5ccccc45)OC(=O)N3C2=O)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21
InChIInChI=1S/C48H39N5O7/c1-26-35-37-32(38-36(26)42(55)52(43(38)56)30-17-9-4-10-18-30)23-33-39(44(57)51(41(33)54)29-15-7-3-8-16-29)40(37)48(24-27-13-5-2-6-14-27)46(60-47(59)53(48)45(35)58)49-22-21-28-25-50-34-20-12-11-19-31(28)34/h2-20,25-26,32-33,36,38-40,50H,21-24H2,1H3/b49-46-/t26-,32+,33+,36-,38+,39+,40-,48-/m0/s1
InChIKeyCZLOURQWYOHXKC-XRGUMDQMSA-N
XLogP6.28
TPSA149.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.87
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (1R,2S,6R,8S,9R,13S,14R,21S)-21-benzyl-20-[2-(1H-indol-3-yl)ethylimino]-14-methyl-4,11-diphenyl-19-oxa-4,11,17-triazahexacyclo[13.6.1.02,6.08,22.09,13.017,21]docos-15(22)-ene-3,5,10,12,16,18-hexone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,8S,9R,13S,14R,21S)-21-benzyl-20-[2-(1H-indol-3-yl)ethylimino]-14-methyl-4,11-diphenyl-19-oxa-4,11,17-triazahexacyclo[13.6.1.02,6.08,22.09,13.017,21]docos-15(22)-ene-3,5,10,12,16,18-hexone?
The IUPAC name of (1R,2S,6R,8S,9R,13S,14R,21S)-21-benzyl-20-[2-(1H-indol-3-yl)ethylimino]-14-methyl-4,11-diphenyl-19-oxa-4,11,17-triazahexacyclo[13.6.1.02,6.08,22.09,13.017,21]docos-15(22)-ene-3,5,10,12,16,18-hexone (CID 11948963) is (1R,2S,6R,8S,9R,13S,14R,21S)-21-benzyl-20-[2-(1H-indol-3-yl)ethylimino]-14-methyl-4,11-diphenyl-19-oxa-4,11,17-triazahexacyclo[13.6.1.02,6.08,22.09,13.017,21]docos-15(22)-ene-3,5,10,12,16,18-hexone.
What is the SMILES notation for (1R,2S,6R,8S,9R,13S,14R,21S)-21-benzyl-20-[2-(1H-indol-3-yl)ethylimino]-14-methyl-4,11-diphenyl-19-oxa-4,11,17-triazahexacyclo[13.6.1.02,6.08,22.09,13.017,21]docos-15(22)-ene-3,5,10,12,16,18-hexone?
The canonical SMILES for (1R,2S,6R,8S,9R,13S,14R,21S)-21-benzyl-20-[2-(1H-indol-3-yl)ethylimino]-14-methyl-4,11-diphenyl-19-oxa-4,11,17-triazahexacyclo[13.6.1.02,6.08,22.09,13.017,21]docos-15(22)-ene-3,5,10,12,16,18-hexone is C[C@H]1C2=C3[C@@H](C[C@H]4C(=O)N(c5ccccc5)C(=O)[C@H]4[C@H]3[C@@]3(Cc4ccccc4)/C(=N/CCc4c[nH]c5ccccc45)OC(=O)N3C2=O)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21.
What is the InChIKey of (1R,2S,6R,8S,9R,13S,14R,21S)-21-benzyl-20-[2-(1H-indol-3-yl)ethylimino]-14-methyl-4,11-diphenyl-19-oxa-4,11,17-triazahexacyclo[13.6.1.02,6.08,22.09,13.017,21]docos-15(22)-ene-3,5,10,12,16,18-hexone?
The InChIKey is CZLOURQWYOHXKC-XRGUMDQMSA-N. The full InChI is InChI=1S/C48H39N5O7/c1-26-35-37-32(38-36(26)42(55)52(43(38)56)30-17-9-4-10-18-30)23-33-39(44(57)51(41(33)54)29-15-7-3-8-16-29)40(37)48(24-27-13-5-2-6-14-27)46(60-47(59)53(48)45(35)58)49-22-21-28-25-50-34-20-12-11-19-31(28)34/h2-20,25-26,32-33,36,38-40,50H,21-24H2,1H3/b49-46-/t26-,32+,33+,36-,38+,39+,40-,48-/m0/s1.
What are the key properties of (1R,2S,6R,8S,9R,13S,14R,21S)-21-benzyl-20-[2-(1H-indol-3-yl)ethylimino]-14-methyl-4,11-diphenyl-19-oxa-4,11,17-triazahexacyclo[13.6.1.02,6.08,22.09,13.017,21]docos-15(22)-ene-3,5,10,12,16,18-hexone?
(1R,2S,6R,8S,9R,13S,14R,21S)-21-benzyl-20-[2-(1H-indol-3-yl)ethylimino]-14-methyl-4,11-diphenyl-19-oxa-4,11,17-triazahexacyclo[13.6.1.02,6.08,22.09,13.017,21]docos-15(22)-ene-3,5,10,12,16,18-hexone has a molecular weight of 797.87 g/mol, XLogP of 6.28, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,8S,9R,13S,14R,21S)-21-benzyl-20-[2-(1H-indol-3-yl)ethylimino]-14-methyl-4,11-diphenyl-19-oxa-4,11,17-triazahexacyclo[13.6.1.02,6.08,22.09,13.017,21]docos-15(22)-ene-3,5,10,12,16,18-hexone is sourced from PubChem (CID 11948963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).