(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[9-propyl-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]carbazol-2-yl]ethynyl]oxane-3,4,5-triol

C31H35NO10 — CID 76684422

IUPAC(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[9-propyl-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]carbazol-2-yl]ethynyl]oxane-3,4,5-triol
SMILESCCCn1c2cc(C#C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)ccc2c2ccc(C#C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc21
InChIInChI=1S/C31H35NO10/c1-2-11-32-20-12-16(5-9-22-26(35)30(39)28(37)24(14-33)41-22)3-7-18(20)19-8-4-17(13-21(19)32)6-10-23-27(36)31(40)29(38)25(15-34)42-23/h3-4,7-8,12-13,22-31,33-40H,2,11,14-15H2,1H3/t22-,23-,24-,25-,26-,27-,28-,29-,30-,31-/m1/s1
InChIKeyXDNLDIUBEFLTAQ-VMDKCAQFSA-N
MW581.62 g/mol
LogP-1.41
Rot. Bonds4

About (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[9-propyl-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]carbazol-2-yl]ethynyl]oxane-3,4,5-triol

(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[9-propyl-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]carbazol-2-yl]ethynyl]oxane-3,4,5-triol (PubChem CID 76684422) has the molecular formula C31H35NO10 and a molecular weight of 581.62 g/mol. Its IUPAC name is (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[9-propyl-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]carbazol-2-yl]ethynyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[9-propyl-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]carbazol-2-yl]ethynyl]oxane-3,4,5-triol
PubChem CID76684422
Molecular FormulaC31H35NO10
Molecular Weight581.62 g/mol
Exact Mass581.23
IUPAC Name(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[9-propyl-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]carbazol-2-yl]ethynyl]oxane-3,4,5-triol
SMILESCCCn1c2cc(C#C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)ccc2c2ccc(C#C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc21
InChIInChI=1S/C31H35NO10/c1-2-11-32-20-12-16(5-9-22-26(35)30(39)28(37)24(14-33)41-22)3-7-18(20)19-8-4-17(13-21(19)32)6-10-23-27(36)31(40)29(38)25(15-34)42-23/h3-4,7-8,12-13,22-31,33-40H,2,11,14-15H2,1H3/t22-,23-,24-,25-,26-,27-,28-,29-,30-,31-/m1/s1
InChIKeyXDNLDIUBEFLTAQ-VMDKCAQFSA-N
XLogP-1.41
TPSA185.23 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500581.62
LogP ≤ 5-1.41
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[9-propyl-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]carbazol-2-yl]ethynyl]oxane-3,4,5-triol with MolForge

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Related Compounds

(2R,3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-4-fluoroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11654569
(2R,3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 58186566
3-(4-ethylphenylmethyl)-4-methyl-1-(beta-D-glucopyranosyl)indole
CID 59740011
(2R,3R,4S,5S,6R)-2-[3-[(4-cyclopropylphenyl)methyl]-4-methylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 67196949
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[(1-methylindol-2-yl)methyl]phenyl]oxane-3,4,5-triol
CID 58843565
3-Benzyl-6-methyl-1-(beta-D-xylopyranosyl)-1H-indole
CID 50993299
(2S,4S)-2-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 44402123
1-(9H-carbazol-9-yl)-3-(cyclohexyloxy)propan-2-ol
CID 2802037
(2R,3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-4-fluoro-6-methylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59739816
(2R,3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-5-fluoroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59739951
(2R,3R,4S,5S,6R)-2-[4-fluoro-3-[[4-(3-hydroxypropyl)phenyl]methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59740045
(2R,3R,4S,5S,6R)-2-[4-fluoro-3-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59740225

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[9-propyl-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]carbazol-2-yl]ethynyl]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[9-propyl-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]carbazol-2-yl]ethynyl]oxane-3,4,5-triol (CID 76684422) is (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[9-propyl-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]carbazol-2-yl]ethynyl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[9-propyl-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]carbazol-2-yl]ethynyl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[9-propyl-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]carbazol-2-yl]ethynyl]oxane-3,4,5-triol is CCCn1c2cc(C#C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)ccc2c2ccc(C#C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc21.
What is the InChIKey of (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[9-propyl-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]carbazol-2-yl]ethynyl]oxane-3,4,5-triol?
The InChIKey is XDNLDIUBEFLTAQ-VMDKCAQFSA-N. The full InChI is InChI=1S/C31H35NO10/c1-2-11-32-20-12-16(5-9-22-26(35)30(39)28(37)24(14-33)41-22)3-7-18(20)19-8-4-17(13-21(19)32)6-10-23-27(36)31(40)29(38)25(15-34)42-23/h3-4,7-8,12-13,22-31,33-40H,2,11,14-15H2,1H3/t22-,23-,24-,25-,26-,27-,28-,29-,30-,31-/m1/s1.
What are the key properties of (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[9-propyl-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]carbazol-2-yl]ethynyl]oxane-3,4,5-triol?
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[9-propyl-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]carbazol-2-yl]ethynyl]oxane-3,4,5-triol has a molecular weight of 581.62 g/mol, XLogP of -1.41, 4 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[9-propyl-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]carbazol-2-yl]ethynyl]oxane-3,4,5-triol is sourced from PubChem (CID 76684422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).