(3S,14S,17S,28S)-14,28-bis(3,4,5-trimethoxyphenyl)-1,12,15,26-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-5(13),6,8,10,19(27),20,22,24-octaene-2,16-dione

C42H40N4O8 — CID 6917325

IUPAC(3S,14S,17S,28S)-14,28-bis(3,4,5-trimethoxyphenyl)-1,12,15,26-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-5(13),6,8,10,19(27),20,22,24-octaene-2,16-dione
SMILESCOc1cc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N4[C@@H](c5cc(OC)c(OC)c(OC)c5)c5[nH]c6ccccc6c5C[C@H]4C(=O)N23)cc(OC)c1OC
InChIInChI=1S/C42H40N4O8/c1-49-31-15-21(16-32(50-2)39(31)53-5)37-35-25(23-11-7-9-13-27(23)43-35)19-29-42(48)46-30(41(47)45(29)37)20-26-24-12-8-10-14-28(24)44-36(26)38(46)22-17-33(51-3)40(54-6)34(18-22)52-4/h7-18,29-30,37-38,43-44H,19-20H2,1-6H3/t29-,30-,37-,38-/m0/s1
InChIKeyOOPKIUNZALUBEF-GBXZDHDHSA-N
MW728.80 g/mol
LogP6.10
Rot. Bonds8

About (3S,14S,17S,28S)-14,28-bis(3,4,5-trimethoxyphenyl)-1,12,15,26-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-5(13),6,8,10,19(27),20,22,24-octaene-2,16-dione

(3S,14S,17S,28S)-14,28-bis(3,4,5-trimethoxyphenyl)-1,12,15,26-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-5(13),6,8,10,19(27),20,22,24-octaene-2,16-dione (PubChem CID 6917325) has the molecular formula C42H40N4O8 and a molecular weight of 728.80 g/mol. Its IUPAC name is (3S,14S,17S,28S)-14,28-bis(3,4,5-trimethoxyphenyl)-1,12,15,26-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-5(13),6,8,10,19(27),20,22,24-octaene-2,16-dione.

Molecular Properties

Compound Name(3S,14S,17S,28S)-14,28-bis(3,4,5-trimethoxyphenyl)-1,12,15,26-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-5(13),6,8,10,19(27),20,22,24-octaene-2,16-dione
PubChem CID6917325
Molecular FormulaC42H40N4O8
Molecular Weight728.80 g/mol
Exact Mass728.28
IUPAC Name(3S,14S,17S,28S)-14,28-bis(3,4,5-trimethoxyphenyl)-1,12,15,26-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-5(13),6,8,10,19(27),20,22,24-octaene-2,16-dione
SMILESCOc1cc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N4[C@@H](c5cc(OC)c(OC)c(OC)c5)c5[nH]c6ccccc6c5C[C@H]4C(=O)N23)cc(OC)c1OC
InChIInChI=1S/C42H40N4O8/c1-49-31-15-21(16-32(50-2)39(31)53-5)37-35-25(23-11-7-9-13-27(23)43-35)19-29-42(48)46-30(41(47)45(29)37)20-26-24-12-8-10-14-28(24)44-36(26)38(46)22-17-33(51-3)40(54-6)34(18-22)52-4/h7-18,29-30,37-38,43-44H,19-20H2,1-6H3/t29-,30-,37-,38-/m0/s1
InChIKeyOOPKIUNZALUBEF-GBXZDHDHSA-N
XLogP6.10
TPSA127.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.80
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3S,14S,17S,28S)-14,28-bis(3,4,5-trimethoxyphenyl)-1,12,15,26-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-5(13),6,8,10,19(27),20,22,24-octaene-2,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,14S,17S,28S)-14,28-bis(3,4,5-trimethoxyphenyl)-1,12,15,26-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-5(13),6,8,10,19(27),20,22,24-octaene-2,16-dione?
The IUPAC name of (3S,14S,17S,28S)-14,28-bis(3,4,5-trimethoxyphenyl)-1,12,15,26-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-5(13),6,8,10,19(27),20,22,24-octaene-2,16-dione (CID 6917325) is (3S,14S,17S,28S)-14,28-bis(3,4,5-trimethoxyphenyl)-1,12,15,26-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-5(13),6,8,10,19(27),20,22,24-octaene-2,16-dione.
What is the SMILES notation for (3S,14S,17S,28S)-14,28-bis(3,4,5-trimethoxyphenyl)-1,12,15,26-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-5(13),6,8,10,19(27),20,22,24-octaene-2,16-dione?
The canonical SMILES for (3S,14S,17S,28S)-14,28-bis(3,4,5-trimethoxyphenyl)-1,12,15,26-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-5(13),6,8,10,19(27),20,22,24-octaene-2,16-dione is COc1cc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N4[C@@H](c5cc(OC)c(OC)c(OC)c5)c5[nH]c6ccccc6c5C[C@H]4C(=O)N23)cc(OC)c1OC.
What is the InChIKey of (3S,14S,17S,28S)-14,28-bis(3,4,5-trimethoxyphenyl)-1,12,15,26-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-5(13),6,8,10,19(27),20,22,24-octaene-2,16-dione?
The InChIKey is OOPKIUNZALUBEF-GBXZDHDHSA-N. The full InChI is InChI=1S/C42H40N4O8/c1-49-31-15-21(16-32(50-2)39(31)53-5)37-35-25(23-11-7-9-13-27(23)43-35)19-29-42(48)46-30(41(47)45(29)37)20-26-24-12-8-10-14-28(24)44-36(26)38(46)22-17-33(51-3)40(54-6)34(18-22)52-4/h7-18,29-30,37-38,43-44H,19-20H2,1-6H3/t29-,30-,37-,38-/m0/s1.
What are the key properties of (3S,14S,17S,28S)-14,28-bis(3,4,5-trimethoxyphenyl)-1,12,15,26-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-5(13),6,8,10,19(27),20,22,24-octaene-2,16-dione?
(3S,14S,17S,28S)-14,28-bis(3,4,5-trimethoxyphenyl)-1,12,15,26-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-5(13),6,8,10,19(27),20,22,24-octaene-2,16-dione has a molecular weight of 728.80 g/mol, XLogP of 6.10, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,14S,17S,28S)-14,28-bis(3,4,5-trimethoxyphenyl)-1,12,15,26-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-5(13),6,8,10,19(27),20,22,24-octaene-2,16-dione is sourced from PubChem (CID 6917325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).