[(2R,3R,4R,5R,6R)-2-(12,14-dioxo-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-nonaen-3-yl)-3-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-4-yl] formate

C28H22N2O9 — CID 10530255

IUPAC[(2R,3R,4R,5R,6R)-2-(12,14-dioxo-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-nonaen-3-yl)-3-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-4-yl] formate
SMILESCO[C@H]1[C@H](OC=O)[C@@H](O)[C@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)OC4=O)O[C@@H]1CO
InChIInChI=1S/C28H22N2O9/c1-36-24-16(10-31)38-26(23(33)25(24)37-11-32)30-15-9-5-3-7-13(15)18-20-19(27(34)39-28(20)35)17-12-6-2-4-8-14(12)29-21(17)22(18)30/h2-9,11,16,23-26,29,31,33H,10H2,1H3/t16-,23-,24-,25-,26-/m1/s1
InChIKeyQFFFJGCDBNZSHF-CNFVFWEUSA-N
MW530.49 g/mol
LogP2.55
Rot. Bonds5

About [(2R,3R,4R,5R,6R)-2-(12,14-dioxo-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-nonaen-3-yl)-3-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-4-yl] formate

[(2R,3R,4R,5R,6R)-2-(12,14-dioxo-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-nonaen-3-yl)-3-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-4-yl] formate (PubChem CID 10530255) has the molecular formula C28H22N2O9 and a molecular weight of 530.49 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6R)-2-(12,14-dioxo-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-nonaen-3-yl)-3-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-4-yl] formate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6R)-2-(12,14-dioxo-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-nonaen-3-yl)-3-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-4-yl] formate
PubChem CID10530255
Molecular FormulaC28H22N2O9
Molecular Weight530.49 g/mol
Exact Mass530.13
IUPAC Name[(2R,3R,4R,5R,6R)-2-(12,14-dioxo-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-nonaen-3-yl)-3-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-4-yl] formate
SMILESCO[C@H]1[C@H](OC=O)[C@@H](O)[C@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)OC4=O)O[C@@H]1CO
InChIInChI=1S/C28H22N2O9/c1-36-24-16(10-31)38-26(23(33)25(24)37-11-32)30-15-9-5-3-7-13(15)18-20-19(27(34)39-28(20)35)17-12-6-2-4-8-14(12)29-21(17)22(18)30/h2-9,11,16,23-26,29,31,33H,10H2,1H3/t16-,23-,24-,25-,26-/m1/s1
InChIKeyQFFFJGCDBNZSHF-CNFVFWEUSA-N
XLogP2.55
TPSA149.31 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.49
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R,6R)-2-(12,14-dioxo-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-nonaen-3-yl)-3-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-4-yl] formate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6R)-2-(12,14-dioxo-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-nonaen-3-yl)-3-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-4-yl] formate?
The IUPAC name of [(2R,3R,4R,5R,6R)-2-(12,14-dioxo-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-nonaen-3-yl)-3-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-4-yl] formate (CID 10530255) is [(2R,3R,4R,5R,6R)-2-(12,14-dioxo-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-nonaen-3-yl)-3-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-4-yl] formate.
What is the SMILES notation for [(2R,3R,4R,5R,6R)-2-(12,14-dioxo-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-nonaen-3-yl)-3-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-4-yl] formate?
The canonical SMILES for [(2R,3R,4R,5R,6R)-2-(12,14-dioxo-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-nonaen-3-yl)-3-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-4-yl] formate is CO[C@H]1[C@H](OC=O)[C@@H](O)[C@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)OC4=O)O[C@@H]1CO.
What is the InChIKey of [(2R,3R,4R,5R,6R)-2-(12,14-dioxo-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-nonaen-3-yl)-3-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-4-yl] formate?
The InChIKey is QFFFJGCDBNZSHF-CNFVFWEUSA-N. The full InChI is InChI=1S/C28H22N2O9/c1-36-24-16(10-31)38-26(23(33)25(24)37-11-32)30-15-9-5-3-7-13(15)18-20-19(27(34)39-28(20)35)17-12-6-2-4-8-14(12)29-21(17)22(18)30/h2-9,11,16,23-26,29,31,33H,10H2,1H3/t16-,23-,24-,25-,26-/m1/s1.
What are the key properties of [(2R,3R,4R,5R,6R)-2-(12,14-dioxo-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-nonaen-3-yl)-3-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-4-yl] formate?
[(2R,3R,4R,5R,6R)-2-(12,14-dioxo-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-nonaen-3-yl)-3-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-4-yl] formate has a molecular weight of 530.49 g/mol, XLogP of 2.55, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6R)-2-(12,14-dioxo-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-nonaen-3-yl)-3-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-4-yl] formate is sourced from PubChem (CID 10530255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).