(1S,3R)-6-[[(3R,4E)-2-(2,4-dinitroanilino)-3-hydroxy-4-(2-methylcyclotridecylidene)butyl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol

C31H48N4O9 — CID 58618671

IUPAC(1S,3R)-6-[[(3R,4E)-2-(2,4-dinitroanilino)-3-hydroxy-4-(2-methylcyclotridecylidene)butyl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
SMILESCC1CCCCCCCCCCC/C1=C\[C@@H](O)C(CNC1C=C(CO)[C@@H](O)C(O)[C@H]1O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C31H48N4O9/c1-20-11-9-7-5-3-2-4-6-8-10-12-21(20)16-28(37)26(18-32-25-15-22(19-36)29(38)31(40)30(25)39)33-24-14-13-23(34(41)42)17-27(24)35(43)44/h13-17,20,25-26,28-33,36-40H,2-12,18-19H2,1H3/b21-16+/t20?,25?,26?,28-,29-,30+,31?/m1/s1
InChIKeySEMRMRXOEJCNMO-JRHFENEBSA-N
MW620.74 g/mol
LogP3.48
Rot. Bonds10

About (1S,3R)-6-[[(3R,4E)-2-(2,4-dinitroanilino)-3-hydroxy-4-(2-methylcyclotridecylidene)butyl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol

(1S,3R)-6-[[(3R,4E)-2-(2,4-dinitroanilino)-3-hydroxy-4-(2-methylcyclotridecylidene)butyl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol (PubChem CID 58618671) has the molecular formula C31H48N4O9 and a molecular weight of 620.74 g/mol. Its IUPAC name is (1S,3R)-6-[[(3R,4E)-2-(2,4-dinitroanilino)-3-hydroxy-4-(2-methylcyclotridecylidene)butyl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol.

Molecular Properties

Compound Name(1S,3R)-6-[[(3R,4E)-2-(2,4-dinitroanilino)-3-hydroxy-4-(2-methylcyclotridecylidene)butyl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
PubChem CID58618671
Molecular FormulaC31H48N4O9
Molecular Weight620.74 g/mol
Exact Mass620.34
IUPAC Name(1S,3R)-6-[[(3R,4E)-2-(2,4-dinitroanilino)-3-hydroxy-4-(2-methylcyclotridecylidene)butyl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
SMILESCC1CCCCCCCCCCC/C1=C\[C@@H](O)C(CNC1C=C(CO)[C@@H](O)C(O)[C@H]1O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C31H48N4O9/c1-20-11-9-7-5-3-2-4-6-8-10-12-21(20)16-28(37)26(18-32-25-15-22(19-36)29(38)31(40)30(25)39)33-24-14-13-23(34(41)42)17-27(24)35(43)44/h13-17,20,25-26,28-33,36-40H,2-12,18-19H2,1H3/b21-16+/t20?,25?,26?,28-,29-,30+,31?/m1/s1
InChIKeySEMRMRXOEJCNMO-JRHFENEBSA-N
XLogP3.48
TPSA211.49 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500620.74
LogP ≤ 53.48
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (1S,3R)-6-[[(3R,4E)-2-(2,4-dinitroanilino)-3-hydroxy-4-(2-methylcyclotridecylidene)butyl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol with MolForge

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Related Compounds

(1S)-6-[[(3R)-2-(2,4-dinitroanilino)-3-hydroxyoctadec-4-enyl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
CID 91474458
(1S)-6-[[(E,3R)-2-(2,4-dinitroanilino)-3-hydroxyoctadec-4-enyl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol;sulfane
CID 161067863
3-(2,4-dinitroanilino)-4-methylpentan-1-ol
CID 103696574
(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]cyclohexan-1-ol
CID 6298435
2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-5-nitrobenzonitrile
CID 79246356
N-(2,4-dinitrophenyl)cycloheptanamine
CID 9283016
(2S,3S,4R)-2-(2,4-dinitroanilino)octadecane-1,3,4-triol
CID 101258986
N-[(2,6-dimethylcyclohexylidene)amino]-2,4-dinitroaniline
CID 51056576
N-[(E)-[(2S)-2-ethylcyclohexylidene]amino]-2,4-dinitroaniline
CID 98513137
N-[(E)-[(2R)-2-ethylcyclohexylidene]amino]-2,4-dinitroaniline
CID 98513136
N-[(Z)-(2-ethylcyclohexylidene)amino]-2,4-dinitroaniline
CID 6508750
(2R)-2-(2,4-dinitroanilino)butanedioic acid
CID 15593838

Frequently Asked Questions

What is the IUPAC name of (1S,3R)-6-[[(3R,4E)-2-(2,4-dinitroanilino)-3-hydroxy-4-(2-methylcyclotridecylidene)butyl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol?
The IUPAC name of (1S,3R)-6-[[(3R,4E)-2-(2,4-dinitroanilino)-3-hydroxy-4-(2-methylcyclotridecylidene)butyl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol (CID 58618671) is (1S,3R)-6-[[(3R,4E)-2-(2,4-dinitroanilino)-3-hydroxy-4-(2-methylcyclotridecylidene)butyl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol.
What is the SMILES notation for (1S,3R)-6-[[(3R,4E)-2-(2,4-dinitroanilino)-3-hydroxy-4-(2-methylcyclotridecylidene)butyl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol?
The canonical SMILES for (1S,3R)-6-[[(3R,4E)-2-(2,4-dinitroanilino)-3-hydroxy-4-(2-methylcyclotridecylidene)butyl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol is CC1CCCCCCCCCCC/C1=C\[C@@H](O)C(CNC1C=C(CO)[C@@H](O)C(O)[C@H]1O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of (1S,3R)-6-[[(3R,4E)-2-(2,4-dinitroanilino)-3-hydroxy-4-(2-methylcyclotridecylidene)butyl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol?
The InChIKey is SEMRMRXOEJCNMO-JRHFENEBSA-N. The full InChI is InChI=1S/C31H48N4O9/c1-20-11-9-7-5-3-2-4-6-8-10-12-21(20)16-28(37)26(18-32-25-15-22(19-36)29(38)31(40)30(25)39)33-24-14-13-23(34(41)42)17-27(24)35(43)44/h13-17,20,25-26,28-33,36-40H,2-12,18-19H2,1H3/b21-16+/t20?,25?,26?,28-,29-,30+,31?/m1/s1.
What are the key properties of (1S,3R)-6-[[(3R,4E)-2-(2,4-dinitroanilino)-3-hydroxy-4-(2-methylcyclotridecylidene)butyl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol?
(1S,3R)-6-[[(3R,4E)-2-(2,4-dinitroanilino)-3-hydroxy-4-(2-methylcyclotridecylidene)butyl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol has a molecular weight of 620.74 g/mol, XLogP of 3.48, 10 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-6-[[(3R,4E)-2-(2,4-dinitroanilino)-3-hydroxy-4-(2-methylcyclotridecylidene)butyl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol is sourced from PubChem (CID 58618671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).