(3S,7S)-12,21-dimethoxy-5-(3-methylbutanoyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione

C27H33N3O7 — CID 164699201

IUPAC(3S,7S)-12,21-dimethoxy-5-(3-methylbutanoyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione
SMILESCOc1cc2cc(c1)C(=O)N[C@H]1CN(C(=O)CC(C)C)C[C@@H]1Oc1ccc(c(OC)c1)CNC(=O)CO2
InChIInChI=1S/C27H33N3O7/c1-16(2)7-26(32)30-13-22-24(14-30)37-19-6-5-17(23(11-19)35-4)12-28-25(31)15-36-21-9-18(27(33)29-22)8-20(10-21)34-3/h5-6,8-11,16,22,24H,7,12-15H2,1-4H3,(H,28,31)(H,29,33)/t22-,24-/m0/s1
InChIKeyIHOBTUIAHDOENA-UPVQGACJSA-N
MW511.58 g/mol
LogP2.15
Rot. Bonds4

About (3S,7S)-12,21-dimethoxy-5-(3-methylbutanoyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione

(3S,7S)-12,21-dimethoxy-5-(3-methylbutanoyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione (PubChem CID 164699201) has the molecular formula C27H33N3O7 and a molecular weight of 511.58 g/mol. Its IUPAC name is (3S,7S)-12,21-dimethoxy-5-(3-methylbutanoyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione.

Molecular Properties

Compound Name(3S,7S)-12,21-dimethoxy-5-(3-methylbutanoyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione
PubChem CID164699201
Molecular FormulaC27H33N3O7
Molecular Weight511.58 g/mol
Exact Mass511.23
IUPAC Name(3S,7S)-12,21-dimethoxy-5-(3-methylbutanoyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione
SMILESCOc1cc2cc(c1)C(=O)N[C@H]1CN(C(=O)CC(C)C)C[C@@H]1Oc1ccc(c(OC)c1)CNC(=O)CO2
InChIInChI=1S/C27H33N3O7/c1-16(2)7-26(32)30-13-22-24(14-30)37-19-6-5-17(23(11-19)35-4)12-28-25(31)15-36-21-9-18(27(33)29-22)8-20(10-21)34-3/h5-6,8-11,16,22,24H,7,12-15H2,1-4H3,(H,28,31)(H,29,33)/t22-,24-/m0/s1
InChIKeyIHOBTUIAHDOENA-UPVQGACJSA-N
XLogP2.15
TPSA115.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.58
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S,7S)-12,21-dimethoxy-5-(3-methylbutanoyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,7S)-12,21-dimethoxy-5-(3-methylbutanoyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione?
The IUPAC name of (3S,7S)-12,21-dimethoxy-5-(3-methylbutanoyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione (CID 164699201) is (3S,7S)-12,21-dimethoxy-5-(3-methylbutanoyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione.
What is the SMILES notation for (3S,7S)-12,21-dimethoxy-5-(3-methylbutanoyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione?
The canonical SMILES for (3S,7S)-12,21-dimethoxy-5-(3-methylbutanoyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione is COc1cc2cc(c1)C(=O)N[C@H]1CN(C(=O)CC(C)C)C[C@@H]1Oc1ccc(c(OC)c1)CNC(=O)CO2.
What is the InChIKey of (3S,7S)-12,21-dimethoxy-5-(3-methylbutanoyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione?
The InChIKey is IHOBTUIAHDOENA-UPVQGACJSA-N. The full InChI is InChI=1S/C27H33N3O7/c1-16(2)7-26(32)30-13-22-24(14-30)37-19-6-5-17(23(11-19)35-4)12-28-25(31)15-36-21-9-18(27(33)29-22)8-20(10-21)34-3/h5-6,8-11,16,22,24H,7,12-15H2,1-4H3,(H,28,31)(H,29,33)/t22-,24-/m0/s1.
What are the key properties of (3S,7S)-12,21-dimethoxy-5-(3-methylbutanoyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione?
(3S,7S)-12,21-dimethoxy-5-(3-methylbutanoyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione has a molecular weight of 511.58 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S)-12,21-dimethoxy-5-(3-methylbutanoyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione is sourced from PubChem (CID 164699201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).