(3S,12S,13S)-13-(2,3-dimethoxyphenyl)-10,21-dioxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),4,6,8,15,17,19-heptaene-11,22-dione

C27H21NO6 — CID 56601692

IUPAC(3S,12S,13S)-13-(2,3-dimethoxyphenyl)-10,21-dioxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),4,6,8,15,17,19-heptaene-11,22-dione
SMILESCOc1cccc([C@@H]2c3c(c(=O)oc4ccccc34)N[C@@H]3c4ccccc4OC(=O)[C@@H]23)c1OC
InChIInChI=1S/C27H21NO6/c1-31-19-13-7-10-16(25(19)32-2)20-21-14-8-3-5-11-17(14)34-27(30)24(21)28-23-15-9-4-6-12-18(15)33-26(29)22(20)23/h3-13,20,22-23,28H,1-2H3/t20-,22+,23-/m1/s1
InChIKeyJMEOEMKMBUEGLR-AKIFATBCSA-N
MW455.47 g/mol
LogP4.64
Rot. Bonds3

About (3S,12S,13S)-13-(2,3-dimethoxyphenyl)-10,21-dioxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),4,6,8,15,17,19-heptaene-11,22-dione

(3S,12S,13S)-13-(2,3-dimethoxyphenyl)-10,21-dioxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),4,6,8,15,17,19-heptaene-11,22-dione (PubChem CID 56601692) has the molecular formula C27H21NO6 and a molecular weight of 455.47 g/mol. Its IUPAC name is (3S,12S,13S)-13-(2,3-dimethoxyphenyl)-10,21-dioxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),4,6,8,15,17,19-heptaene-11,22-dione.

Molecular Properties

Compound Name(3S,12S,13S)-13-(2,3-dimethoxyphenyl)-10,21-dioxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),4,6,8,15,17,19-heptaene-11,22-dione
PubChem CID56601692
Molecular FormulaC27H21NO6
Molecular Weight455.47 g/mol
Exact Mass455.14
IUPAC Name(3S,12S,13S)-13-(2,3-dimethoxyphenyl)-10,21-dioxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),4,6,8,15,17,19-heptaene-11,22-dione
SMILESCOc1cccc([C@@H]2c3c(c(=O)oc4ccccc34)N[C@@H]3c4ccccc4OC(=O)[C@@H]23)c1OC
InChIInChI=1S/C27H21NO6/c1-31-19-13-7-10-16(25(19)32-2)20-21-14-8-3-5-11-17(14)34-27(30)24(21)28-23-15-9-4-6-12-18(15)33-26(29)22(20)23/h3-13,20,22-23,28H,1-2H3/t20-,22+,23-/m1/s1
InChIKeyJMEOEMKMBUEGLR-AKIFATBCSA-N
XLogP4.64
TPSA87.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (3S,12S,13S)-13-(2,3-dimethoxyphenyl)-10,21-dioxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),4,6,8,15,17,19-heptaene-11,22-dione with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3S,12S,13S)-13-(2,3-dimethoxyphenyl)-10,21-dioxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),4,6,8,15,17,19-heptaene-11,22-dione?
The IUPAC name of (3S,12S,13S)-13-(2,3-dimethoxyphenyl)-10,21-dioxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),4,6,8,15,17,19-heptaene-11,22-dione (CID 56601692) is (3S,12S,13S)-13-(2,3-dimethoxyphenyl)-10,21-dioxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),4,6,8,15,17,19-heptaene-11,22-dione.
What is the SMILES notation for (3S,12S,13S)-13-(2,3-dimethoxyphenyl)-10,21-dioxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),4,6,8,15,17,19-heptaene-11,22-dione?
The canonical SMILES for (3S,12S,13S)-13-(2,3-dimethoxyphenyl)-10,21-dioxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),4,6,8,15,17,19-heptaene-11,22-dione is COc1cccc([C@@H]2c3c(c(=O)oc4ccccc34)N[C@@H]3c4ccccc4OC(=O)[C@@H]23)c1OC.
What is the InChIKey of (3S,12S,13S)-13-(2,3-dimethoxyphenyl)-10,21-dioxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),4,6,8,15,17,19-heptaene-11,22-dione?
The InChIKey is JMEOEMKMBUEGLR-AKIFATBCSA-N. The full InChI is InChI=1S/C27H21NO6/c1-31-19-13-7-10-16(25(19)32-2)20-21-14-8-3-5-11-17(14)34-27(30)24(21)28-23-15-9-4-6-12-18(15)33-26(29)22(20)23/h3-13,20,22-23,28H,1-2H3/t20-,22+,23-/m1/s1.
What are the key properties of (3S,12S,13S)-13-(2,3-dimethoxyphenyl)-10,21-dioxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),4,6,8,15,17,19-heptaene-11,22-dione?
(3S,12S,13S)-13-(2,3-dimethoxyphenyl)-10,21-dioxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),4,6,8,15,17,19-heptaene-11,22-dione has a molecular weight of 455.47 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,12S,13S)-13-(2,3-dimethoxyphenyl)-10,21-dioxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),4,6,8,15,17,19-heptaene-11,22-dione is sourced from PubChem (CID 56601692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).