(3S,4S,5S,6R)-5,6-dimethoxy-2-(5-methyl-3,6-dinitro-12H-indolo[2,3-a]carbazol-11-yl)oxane-3,4-diol

C26H24N4O9 — CID 3009745

IUPAC(3S,4S,5S,6R)-5,6-dimethoxy-2-(5-methyl-3,6-dinitro-12H-indolo[2,3-a]carbazol-11-yl)oxane-3,4-diol
SMILESCO[C@@H]1OC(n2c3ccccc3c3c([N+](=O)[O-])c(C)c4c5cc([N+](=O)[O-])ccc5[nH]c4c32)[C@@H](O)[C@H](O)[C@@H]1OC
InChIInChI=1S/C26H24N4O9/c1-11-17-14-10-12(29(33)34)8-9-15(14)27-19(17)21-18(20(11)30(35)36)13-6-4-5-7-16(13)28(21)25-23(32)22(31)24(37-2)26(38-3)39-25/h4-10,22-27,31-32H,1-3H3/t22-,23-,24-,25?,26+/m0/s1
InChIKeyBLIAWKQSJJSXSU-BZFXNPAXSA-N
MW536.50 g/mol
LogP3.79
Rot. Bonds5

About (3S,4S,5S,6R)-5,6-dimethoxy-2-(5-methyl-3,6-dinitro-12H-indolo[2,3-a]carbazol-11-yl)oxane-3,4-diol

(3S,4S,5S,6R)-5,6-dimethoxy-2-(5-methyl-3,6-dinitro-12H-indolo[2,3-a]carbazol-11-yl)oxane-3,4-diol (PubChem CID 3009745) has the molecular formula C26H24N4O9 and a molecular weight of 536.50 g/mol. Its IUPAC name is (3S,4S,5S,6R)-5,6-dimethoxy-2-(5-methyl-3,6-dinitro-12H-indolo[2,3-a]carbazol-11-yl)oxane-3,4-diol.

Molecular Properties

Compound Name(3S,4S,5S,6R)-5,6-dimethoxy-2-(5-methyl-3,6-dinitro-12H-indolo[2,3-a]carbazol-11-yl)oxane-3,4-diol
PubChem CID3009745
Molecular FormulaC26H24N4O9
Molecular Weight536.50 g/mol
Exact Mass536.15
IUPAC Name(3S,4S,5S,6R)-5,6-dimethoxy-2-(5-methyl-3,6-dinitro-12H-indolo[2,3-a]carbazol-11-yl)oxane-3,4-diol
SMILESCO[C@@H]1OC(n2c3ccccc3c3c([N+](=O)[O-])c(C)c4c5cc([N+](=O)[O-])ccc5[nH]c4c32)[C@@H](O)[C@H](O)[C@@H]1OC
InChIInChI=1S/C26H24N4O9/c1-11-17-14-10-12(29(33)34)8-9-15(14)27-19(17)21-18(20(11)30(35)36)13-6-4-5-7-16(13)28(21)25-23(32)22(31)24(37-2)26(38-3)39-25/h4-10,22-27,31-32H,1-3H3/t22-,23-,24-,25?,26+/m0/s1
InChIKeyBLIAWKQSJJSXSU-BZFXNPAXSA-N
XLogP3.79
TPSA175.15 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.50
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3S,4S,5S,6R)-5,6-dimethoxy-2-(5-methyl-3,6-dinitro-12H-indolo[2,3-a]carbazol-11-yl)oxane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S,6R)-5,6-dimethoxy-2-(5-methyl-3,6-dinitro-12H-indolo[2,3-a]carbazol-11-yl)oxane-3,4-diol?
The IUPAC name of (3S,4S,5S,6R)-5,6-dimethoxy-2-(5-methyl-3,6-dinitro-12H-indolo[2,3-a]carbazol-11-yl)oxane-3,4-diol (CID 3009745) is (3S,4S,5S,6R)-5,6-dimethoxy-2-(5-methyl-3,6-dinitro-12H-indolo[2,3-a]carbazol-11-yl)oxane-3,4-diol.
What is the SMILES notation for (3S,4S,5S,6R)-5,6-dimethoxy-2-(5-methyl-3,6-dinitro-12H-indolo[2,3-a]carbazol-11-yl)oxane-3,4-diol?
The canonical SMILES for (3S,4S,5S,6R)-5,6-dimethoxy-2-(5-methyl-3,6-dinitro-12H-indolo[2,3-a]carbazol-11-yl)oxane-3,4-diol is CO[C@@H]1OC(n2c3ccccc3c3c([N+](=O)[O-])c(C)c4c5cc([N+](=O)[O-])ccc5[nH]c4c32)[C@@H](O)[C@H](O)[C@@H]1OC.
What is the InChIKey of (3S,4S,5S,6R)-5,6-dimethoxy-2-(5-methyl-3,6-dinitro-12H-indolo[2,3-a]carbazol-11-yl)oxane-3,4-diol?
The InChIKey is BLIAWKQSJJSXSU-BZFXNPAXSA-N. The full InChI is InChI=1S/C26H24N4O9/c1-11-17-14-10-12(29(33)34)8-9-15(14)27-19(17)21-18(20(11)30(35)36)13-6-4-5-7-16(13)28(21)25-23(32)22(31)24(37-2)26(38-3)39-25/h4-10,22-27,31-32H,1-3H3/t22-,23-,24-,25?,26+/m0/s1.
What are the key properties of (3S,4S,5S,6R)-5,6-dimethoxy-2-(5-methyl-3,6-dinitro-12H-indolo[2,3-a]carbazol-11-yl)oxane-3,4-diol?
(3S,4S,5S,6R)-5,6-dimethoxy-2-(5-methyl-3,6-dinitro-12H-indolo[2,3-a]carbazol-11-yl)oxane-3,4-diol has a molecular weight of 536.50 g/mol, XLogP of 3.79, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S,6R)-5,6-dimethoxy-2-(5-methyl-3,6-dinitro-12H-indolo[2,3-a]carbazol-11-yl)oxane-3,4-diol is sourced from PubChem (CID 3009745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).