(3S,8R)-14,24-dimethoxy-6-[(E)-3-phenylprop-2-enyl]-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione

C34H39N3O6 — CID 169411717

IUPAC(3S,8R)-14,24-dimethoxy-6-[(E)-3-phenylprop-2-enyl]-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione
SMILESCOc1cc2ccc1CNC(=O)CCc1ccc(OC)c(c1)OCC(=O)N[C@@H]1CN(C/C=C/c3ccccc3)CC[C@@H]1O2
InChIInChI=1S/C34H39N3O6/c1-40-30-14-10-25-11-15-33(38)35-21-26-12-13-27(20-31(26)41-2)43-29-16-18-37(17-6-9-24-7-4-3-5-8-24)22-28(29)36-34(39)23-42-32(30)19-25/h3-10,12-14,19-20,28-29H,11,15-18,21-23H2,1-2H3,(H,35,38)(H,36,39)/b9-6+/t28-,29+/m1/s1
InChIKeyZOQWWXQQDZHKJO-MOYAETCESA-N
MW585.70 g/mol
LogP4.00
Rot. Bonds5

About (3S,8R)-14,24-dimethoxy-6-[(E)-3-phenylprop-2-enyl]-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione

(3S,8R)-14,24-dimethoxy-6-[(E)-3-phenylprop-2-enyl]-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione (PubChem CID 169411717) has the molecular formula C34H39N3O6 and a molecular weight of 585.70 g/mol. Its IUPAC name is (3S,8R)-14,24-dimethoxy-6-[(E)-3-phenylprop-2-enyl]-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione.

Molecular Properties

Compound Name(3S,8R)-14,24-dimethoxy-6-[(E)-3-phenylprop-2-enyl]-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione
PubChem CID169411717
Molecular FormulaC34H39N3O6
Molecular Weight585.70 g/mol
Exact Mass585.28
IUPAC Name(3S,8R)-14,24-dimethoxy-6-[(E)-3-phenylprop-2-enyl]-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione
SMILESCOc1cc2ccc1CNC(=O)CCc1ccc(OC)c(c1)OCC(=O)N[C@@H]1CN(C/C=C/c3ccccc3)CC[C@@H]1O2
InChIInChI=1S/C34H39N3O6/c1-40-30-14-10-25-11-15-33(38)35-21-26-12-13-27(20-31(26)41-2)43-29-16-18-37(17-6-9-24-7-4-3-5-8-24)22-28(29)36-34(39)23-42-32(30)19-25/h3-10,12-14,19-20,28-29H,11,15-18,21-23H2,1-2H3,(H,35,38)(H,36,39)/b9-6+/t28-,29+/m1/s1
InChIKeyZOQWWXQQDZHKJO-MOYAETCESA-N
XLogP4.00
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.70
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S,8R)-14,24-dimethoxy-6-[(E)-3-phenylprop-2-enyl]-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione with MolForge

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Related Compounds

(3S,8R)-6-ethylsulfonyl-14,24-dimethoxy-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione
CID 171387178
(3S,8R)-14,24-dimethoxy-6-(3-methoxypropanoyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione
CID 170505409
(3S,8R)-14,24-dimethoxy-6-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione
CID 169412765
(3S,8R)-14,24-dimethoxy-6-(2-phenylbenzoyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione
CID 170503649
(3S,8R)-14,24-dimethoxy-6-[2-(1-methylindol-3-yl)acetyl]-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione
CID 170508101
(3S,8R)-6-(1-aminocyclobutanecarbonyl)-14,24-dimethoxy-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione
CID 170506512
(3S,8R)-6-[2-(1,3-benzodioxol-5-yl)acetyl]-14,24-dimethoxy-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione
CID 170509564
N-[2-[(3S,8R)-14,24-dimethoxy-10,20-dioxo-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaen-6-yl]-2-oxoethyl]thiophene-2-sulfonamide
CID 169412684
(3S,8R)-14,24-dimethoxy-6-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione
CID 170503998
(3S,8R)-6-[3-(1H-indol-3-yl)propanoyl]-14,24-dimethoxy-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione
CID 170510551
(3S,8R)-14,24-dimethoxy-6-(5-methyl-1,3-oxazole-4-carbonyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione
CID 170507759
(3S,8R)-6-(4-tert-butylbenzoyl)-14,24-dimethoxy-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione
CID 170502189

Frequently Asked Questions

What is the IUPAC name of (3S,8R)-14,24-dimethoxy-6-[(E)-3-phenylprop-2-enyl]-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione?
The IUPAC name of (3S,8R)-14,24-dimethoxy-6-[(E)-3-phenylprop-2-enyl]-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione (CID 169411717) is (3S,8R)-14,24-dimethoxy-6-[(E)-3-phenylprop-2-enyl]-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione.
What is the SMILES notation for (3S,8R)-14,24-dimethoxy-6-[(E)-3-phenylprop-2-enyl]-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione?
The canonical SMILES for (3S,8R)-14,24-dimethoxy-6-[(E)-3-phenylprop-2-enyl]-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione is COc1cc2ccc1CNC(=O)CCc1ccc(OC)c(c1)OCC(=O)N[C@@H]1CN(C/C=C/c3ccccc3)CC[C@@H]1O2.
What is the InChIKey of (3S,8R)-14,24-dimethoxy-6-[(E)-3-phenylprop-2-enyl]-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione?
The InChIKey is ZOQWWXQQDZHKJO-MOYAETCESA-N. The full InChI is InChI=1S/C34H39N3O6/c1-40-30-14-10-25-11-15-33(38)35-21-26-12-13-27(20-31(26)41-2)43-29-16-18-37(17-6-9-24-7-4-3-5-8-24)22-28(29)36-34(39)23-42-32(30)19-25/h3-10,12-14,19-20,28-29H,11,15-18,21-23H2,1-2H3,(H,35,38)(H,36,39)/b9-6+/t28-,29+/m1/s1.
What are the key properties of (3S,8R)-14,24-dimethoxy-6-[(E)-3-phenylprop-2-enyl]-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione?
(3S,8R)-14,24-dimethoxy-6-[(E)-3-phenylprop-2-enyl]-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione has a molecular weight of 585.70 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R)-14,24-dimethoxy-6-[(E)-3-phenylprop-2-enyl]-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione is sourced from PubChem (CID 169411717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).