(4E,6R,7S,11S,18E,20R,21S,25S)-7,21-dimethoxy-6,20-dimethyl-9,23-dioxa-1,15-diazatricyclo[23.3.0.011,15]octacosa-4,18-diene-2,10,16,24-tetrone

C28H42N2O8 — CID 6419645

IUPAC(4E,6R,7S,11S,18E,20R,21S,25S)-7,21-dimethoxy-6,20-dimethyl-9,23-dioxa-1,15-diazatricyclo[23.3.0.011,15]octacosa-4,18-diene-2,10,16,24-tetrone
SMILESCO[C@@H]1COC(=O)[C@@H]2CCCN2C(=O)C/C=C/[C@@H](C)[C@H](OC)COC(=O)[C@@H]2CCCN2C(=O)C/C=C/[C@H]1C
InChIInChI=1S/C28H42N2O8/c1-19-9-5-13-25(31)29-15-8-12-22(29)28(34)38-18-24(36-4)20(2)10-6-14-26(32)30-16-7-11-21(30)27(33)37-17-23(19)35-3/h5-6,9-10,19-24H,7-8,11-18H2,1-4H3/b9-5+,10-6+/t19-,20-,21+,22+,23-,24-/m1/s1
InChIKeyKNMMSRXSBJUKBY-MTRKSTBGSA-N
MW534.65 g/mol
LogP2.26
Rot. Bonds2

About (4E,6R,7S,11S,18E,20R,21S,25S)-7,21-dimethoxy-6,20-dimethyl-9,23-dioxa-1,15-diazatricyclo[23.3.0.011,15]octacosa-4,18-diene-2,10,16,24-tetrone

(4E,6R,7S,11S,18E,20R,21S,25S)-7,21-dimethoxy-6,20-dimethyl-9,23-dioxa-1,15-diazatricyclo[23.3.0.011,15]octacosa-4,18-diene-2,10,16,24-tetrone (PubChem CID 6419645) has the molecular formula C28H42N2O8 and a molecular weight of 534.65 g/mol. Its IUPAC name is (4E,6R,7S,11S,18E,20R,21S,25S)-7,21-dimethoxy-6,20-dimethyl-9,23-dioxa-1,15-diazatricyclo[23.3.0.011,15]octacosa-4,18-diene-2,10,16,24-tetrone.

Molecular Properties

Compound Name(4E,6R,7S,11S,18E,20R,21S,25S)-7,21-dimethoxy-6,20-dimethyl-9,23-dioxa-1,15-diazatricyclo[23.3.0.011,15]octacosa-4,18-diene-2,10,16,24-tetrone
PubChem CID6419645
Molecular FormulaC28H42N2O8
Molecular Weight534.65 g/mol
Exact Mass534.29
IUPAC Name(4E,6R,7S,11S,18E,20R,21S,25S)-7,21-dimethoxy-6,20-dimethyl-9,23-dioxa-1,15-diazatricyclo[23.3.0.011,15]octacosa-4,18-diene-2,10,16,24-tetrone
SMILESCO[C@@H]1COC(=O)[C@@H]2CCCN2C(=O)C/C=C/[C@@H](C)[C@H](OC)COC(=O)[C@@H]2CCCN2C(=O)C/C=C/[C@H]1C
InChIInChI=1S/C28H42N2O8/c1-19-9-5-13-25(31)29-15-8-12-22(29)28(34)38-18-24(36-4)20(2)10-6-14-26(32)30-16-7-11-21(30)27(33)37-17-23(19)35-3/h5-6,9-10,19-24H,7-8,11-18H2,1-4H3/b9-5+,10-6+/t19-,20-,21+,22+,23-,24-/m1/s1
InChIKeyKNMMSRXSBJUKBY-MTRKSTBGSA-N
XLogP2.26
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.65
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4E,6R,7S,11S,18E,20R,21S,25S)-7,21-dimethoxy-6,20-dimethyl-9,23-dioxa-1,15-diazatricyclo[23.3.0.011,15]octacosa-4,18-diene-2,10,16,24-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4E,6R,7S,11S,18E,20R,21S,25S)-7,21-dimethoxy-6,20-dimethyl-9,23-dioxa-1,15-diazatricyclo[23.3.0.011,15]octacosa-4,18-diene-2,10,16,24-tetrone?
The IUPAC name of (4E,6R,7S,11S,18E,20R,21S,25S)-7,21-dimethoxy-6,20-dimethyl-9,23-dioxa-1,15-diazatricyclo[23.3.0.011,15]octacosa-4,18-diene-2,10,16,24-tetrone (CID 6419645) is (4E,6R,7S,11S,18E,20R,21S,25S)-7,21-dimethoxy-6,20-dimethyl-9,23-dioxa-1,15-diazatricyclo[23.3.0.011,15]octacosa-4,18-diene-2,10,16,24-tetrone.
What is the SMILES notation for (4E,6R,7S,11S,18E,20R,21S,25S)-7,21-dimethoxy-6,20-dimethyl-9,23-dioxa-1,15-diazatricyclo[23.3.0.011,15]octacosa-4,18-diene-2,10,16,24-tetrone?
The canonical SMILES for (4E,6R,7S,11S,18E,20R,21S,25S)-7,21-dimethoxy-6,20-dimethyl-9,23-dioxa-1,15-diazatricyclo[23.3.0.011,15]octacosa-4,18-diene-2,10,16,24-tetrone is CO[C@@H]1COC(=O)[C@@H]2CCCN2C(=O)C/C=C/[C@@H](C)[C@H](OC)COC(=O)[C@@H]2CCCN2C(=O)C/C=C/[C@H]1C.
What is the InChIKey of (4E,6R,7S,11S,18E,20R,21S,25S)-7,21-dimethoxy-6,20-dimethyl-9,23-dioxa-1,15-diazatricyclo[23.3.0.011,15]octacosa-4,18-diene-2,10,16,24-tetrone?
The InChIKey is KNMMSRXSBJUKBY-MTRKSTBGSA-N. The full InChI is InChI=1S/C28H42N2O8/c1-19-9-5-13-25(31)29-15-8-12-22(29)28(34)38-18-24(36-4)20(2)10-6-14-26(32)30-16-7-11-21(30)27(33)37-17-23(19)35-3/h5-6,9-10,19-24H,7-8,11-18H2,1-4H3/b9-5+,10-6+/t19-,20-,21+,22+,23-,24-/m1/s1.
What are the key properties of (4E,6R,7S,11S,18E,20R,21S,25S)-7,21-dimethoxy-6,20-dimethyl-9,23-dioxa-1,15-diazatricyclo[23.3.0.011,15]octacosa-4,18-diene-2,10,16,24-tetrone?
(4E,6R,7S,11S,18E,20R,21S,25S)-7,21-dimethoxy-6,20-dimethyl-9,23-dioxa-1,15-diazatricyclo[23.3.0.011,15]octacosa-4,18-diene-2,10,16,24-tetrone has a molecular weight of 534.65 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6R,7S,11S,18E,20R,21S,25S)-7,21-dimethoxy-6,20-dimethyl-9,23-dioxa-1,15-diazatricyclo[23.3.0.011,15]octacosa-4,18-diene-2,10,16,24-tetrone is sourced from PubChem (CID 6419645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).