5,21-dichloro-23-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-3-yl]-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione

C28H22Cl2N2O7 — CID 139513534

IUPAC5,21-dichloro-23-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-3-yl]-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione
SMILESCOC1C(CO)OCC(O)(C2c3c(Cl)cccc3-c3c4c(c5c([nH]c6c(Cl)cccc65)c32)C(=O)NC4=O)C1O
InChIInChI=1S/C28H22Cl2N2O7/c1-38-24-14(8-33)39-9-28(37,25(24)34)21-15-10(4-2-6-12(15)29)16-18-19(27(36)32-26(18)35)17-11-5-3-7-13(30)22(11)31-23(17)20(16)21/h2-7,14,21,24-25,31,33-34,37H,8-9H2,1H3,(H,32,35,36)
InChIKeyCIFJJXNEWFNVKX-UHFFFAOYSA-N
MW569.40 g/mol
LogP3.12
Rot. Bonds3

About 5,21-dichloro-23-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-3-yl]-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione

5,21-dichloro-23-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-3-yl]-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione (PubChem CID 139513534) has the molecular formula C28H22Cl2N2O7 and a molecular weight of 569.40 g/mol. Its IUPAC name is 5,21-dichloro-23-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-3-yl]-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione.

Molecular Properties

Compound Name5,21-dichloro-23-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-3-yl]-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione
PubChem CID139513534
Molecular FormulaC28H22Cl2N2O7
Molecular Weight569.40 g/mol
Exact Mass568.08
IUPAC Name5,21-dichloro-23-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-3-yl]-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione
SMILESCOC1C(CO)OCC(O)(C2c3c(Cl)cccc3-c3c4c(c5c([nH]c6c(Cl)cccc65)c32)C(=O)NC4=O)C1O
InChIInChI=1S/C28H22Cl2N2O7/c1-38-24-14(8-33)39-9-28(37,25(24)34)21-15-10(4-2-6-12(15)29)16-18-19(27(36)32-26(18)35)17-11-5-3-7-13(30)22(11)31-23(17)20(16)21/h2-7,14,21,24-25,31,33-34,37H,8-9H2,1H3,(H,32,35,36)
InChIKeyCIFJJXNEWFNVKX-UHFFFAOYSA-N
XLogP3.12
TPSA141.11 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.40
LogP ≤ 53.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5,21-dichloro-23-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-3-yl]-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,21-dichloro-23-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-3-yl]-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione?
The IUPAC name of 5,21-dichloro-23-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-3-yl]-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione (CID 139513534) is 5,21-dichloro-23-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-3-yl]-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione.
What is the SMILES notation for 5,21-dichloro-23-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-3-yl]-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione?
The canonical SMILES for 5,21-dichloro-23-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-3-yl]-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione is COC1C(CO)OCC(O)(C2c3c(Cl)cccc3-c3c4c(c5c([nH]c6c(Cl)cccc65)c32)C(=O)NC4=O)C1O.
What is the InChIKey of 5,21-dichloro-23-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-3-yl]-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione?
The InChIKey is CIFJJXNEWFNVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Cl2N2O7/c1-38-24-14(8-33)39-9-28(37,25(24)34)21-15-10(4-2-6-12(15)29)16-18-19(27(36)32-26(18)35)17-11-5-3-7-13(30)22(11)31-23(17)20(16)21/h2-7,14,21,24-25,31,33-34,37H,8-9H2,1H3,(H,32,35,36).
What are the key properties of 5,21-dichloro-23-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-3-yl]-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione?
5,21-dichloro-23-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-3-yl]-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione has a molecular weight of 569.40 g/mol, XLogP of 3.12, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,21-dichloro-23-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-3-yl]-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione is sourced from PubChem (CID 139513534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).