3-[(3S,4S,5S,6R)-3,4-dihydroxy-5,6-dimethoxyoxan-2-yl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione

C27H22N2O8 — CID 3009742

IUPAC3-[(3S,4S,5S,6R)-3,4-dihydroxy-5,6-dimethoxyoxan-2-yl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione
SMILESCO[C@@H]1OC(n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)OC4=O)[C@@H](O)C(O)[C@@H]1OC
InChIInChI=1S/C27H22N2O8/c1-34-23-21(30)22(31)24(36-27(23)35-2)29-14-10-6-4-8-12(14)16-18-17(25(32)37-26(18)33)15-11-7-3-5-9-13(11)28-19(15)20(16)29/h3-10,21-24,27-28,30-31H,1-2H3/t21?,22-,23-,24?,27+/m0/s1
InChIKeyIXFXWNAQOPGRIR-SSAIXXMPSA-N
MW502.48 g/mol
LogP2.98
Rot. Bonds3

About 3-[(3S,4S,5S,6R)-3,4-dihydroxy-5,6-dimethoxyoxan-2-yl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione

3-[(3S,4S,5S,6R)-3,4-dihydroxy-5,6-dimethoxyoxan-2-yl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione (PubChem CID 3009742) has the molecular formula C27H22N2O8 and a molecular weight of 502.48 g/mol. Its IUPAC name is 3-[(3S,4S,5S,6R)-3,4-dihydroxy-5,6-dimethoxyoxan-2-yl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione.

Molecular Properties

Compound Name3-[(3S,4S,5S,6R)-3,4-dihydroxy-5,6-dimethoxyoxan-2-yl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione
PubChem CID3009742
Molecular FormulaC27H22N2O8
Molecular Weight502.48 g/mol
Exact Mass502.14
IUPAC Name3-[(3S,4S,5S,6R)-3,4-dihydroxy-5,6-dimethoxyoxan-2-yl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione
SMILESCO[C@@H]1OC(n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)OC4=O)[C@@H](O)C(O)[C@@H]1OC
InChIInChI=1S/C27H22N2O8/c1-34-23-21(30)22(31)24(36-27(23)35-2)29-14-10-6-4-8-12(14)16-18-17(25(32)37-26(18)33)15-11-7-3-5-9-13(11)28-19(15)20(16)29/h3-10,21-24,27-28,30-31H,1-2H3/t21?,22-,23-,24?,27+/m0/s1
InChIKeyIXFXWNAQOPGRIR-SSAIXXMPSA-N
XLogP2.98
TPSA132.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.48
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4S,5S,6R)-3,4-dihydroxy-5,6-dimethoxyoxan-2-yl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione?
The IUPAC name of 3-[(3S,4S,5S,6R)-3,4-dihydroxy-5,6-dimethoxyoxan-2-yl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione (CID 3009742) is 3-[(3S,4S,5S,6R)-3,4-dihydroxy-5,6-dimethoxyoxan-2-yl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione.
What is the SMILES notation for 3-[(3S,4S,5S,6R)-3,4-dihydroxy-5,6-dimethoxyoxan-2-yl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione?
The canonical SMILES for 3-[(3S,4S,5S,6R)-3,4-dihydroxy-5,6-dimethoxyoxan-2-yl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione is CO[C@@H]1OC(n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)OC4=O)[C@@H](O)C(O)[C@@H]1OC.
What is the InChIKey of 3-[(3S,4S,5S,6R)-3,4-dihydroxy-5,6-dimethoxyoxan-2-yl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione?
The InChIKey is IXFXWNAQOPGRIR-SSAIXXMPSA-N. The full InChI is InChI=1S/C27H22N2O8/c1-34-23-21(30)22(31)24(36-27(23)35-2)29-14-10-6-4-8-12(14)16-18-17(25(32)37-26(18)33)15-11-7-3-5-9-13(11)28-19(15)20(16)29/h3-10,21-24,27-28,30-31H,1-2H3/t21?,22-,23-,24?,27+/m0/s1.
What are the key properties of 3-[(3S,4S,5S,6R)-3,4-dihydroxy-5,6-dimethoxyoxan-2-yl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione?
3-[(3S,4S,5S,6R)-3,4-dihydroxy-5,6-dimethoxyoxan-2-yl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione has a molecular weight of 502.48 g/mol, XLogP of 2.98, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4S,5S,6R)-3,4-dihydroxy-5,6-dimethoxyoxan-2-yl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione is sourced from PubChem (CID 3009742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).