CID 102307689

C39H67N8O13 — CID 102307689

IUPAC—
SMILESCC(=O)N(Cc1cn(CCCCCCCCCCn2cc(COC3CC(C)(C)N([O])C(C)(C)C3)nn2)nn1)[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
InChIInChI=1S/C39H67N8O13/c1-24(50)46(36-33(54)32(53)35(29(22-49)58-36)60-37-34(55)31(52)30(51)28(21-48)59-37)20-25-18-44(42-40-25)14-12-10-8-6-7-9-11-13-15-45-19-26(41-43-45)23-57-27-16-38(2,3)47(56)39(4,5)17-27/h18-19,27-37,48-49,51-55H,6-17,20-23H2,1-5H3/t28-,29-,30+,31+,32-,33-,34-,35-,36-,37+/m1/s1
InChIKeyCMQMOPJNOFJRDO-FJCUPMBISA-N
MW856.01 g/mol
LogP-0.45
Rot. Bonds21

About CID 102307689

CID 102307689 (PubChem CID 102307689) has the molecular formula C39H67N8O13 and a molecular weight of 856.01 g/mol.

Molecular Properties

Compound NameCID 102307689
PubChem CID102307689
Molecular FormulaC39H67N8O13
Molecular Weight856.01 g/mol
Exact Mass855.48
IUPAC Name—
SMILESCC(=O)N(Cc1cn(CCCCCCCCCCn2cc(COC3CC(C)(C)N([O])C(C)(C)C3)nn2)nn1)[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
InChIInChI=1S/C39H67N8O13/c1-24(50)46(36-33(54)32(53)35(29(22-49)58-36)60-37-34(55)31(52)30(51)28(21-48)59-37)20-25-18-44(42-40-25)14-12-10-8-6-7-9-11-13-15-45-19-26(41-43-45)23-57-27-16-38(2,3)47(56)39(4,5)17-27/h18-19,27-37,48-49,51-55H,6-17,20-23H2,1-5H3/t28-,29-,30+,31+,32-,33-,34-,35-,36-,37+/m1/s1
InChIKeyCMQMOPJNOFJRDO-FJCUPMBISA-N
XLogP-0.45
TPSA283.40 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds21
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500856.01
LogP ≤ 5-0.45
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,4S,5S,6R)-2-[(2R,3S,4S,5S,6R)-2-[2-[4-[[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59053329
2-(hydroxymethyl)-6-methoxy-4,5-bis[(1-octyltriazol-4-yl)methoxy]oxan-3-ol
CID 71588093
N-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-N-prop-2-ynylacetamide
CID 101465207
N-[(2R,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-N-prop-2-ynylacetamide
CID 89140828
N-[(2S,3R,4R,5S,6R)-2-[2-[4-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 71467188
N-hydroxy-N-[[1-[3-[[5,11,17,23-tetratert-butyl-26,27,28-tris[3-[4-[[hydroxy-[6-[4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]hexanoyl]amino]methyl]triazol-1-yl]propoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propyl]triazol-4-yl]methyl]-6-[4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]hexanamide
CID 155564850
(2R,3S,4R,5R,6R)-5-amino-2-(hydroxymethyl)-6-[(1-tetradecyltriazol-4-yl)methoxy]oxane-3,4-diol
CID 53466618
[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris[9-[4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]nonanoyloxy]oxan-2-yl]methyl 9-[4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]nonanoate
CID 102393082
(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-acetamido-6-[4-[[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]triazol-1-yl]hexanoyl]amino]acetyl]amino]-6-[4-[[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]triazol-1-yl]hexanoyl]amino]acetyl]amino]-6-aminohexanamide
CID 156595594
N-[3-(2-aminoethylsulfanyl)propyl]-N-[(2S,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]acetamide
CID 59843729
N-[3-(2-aminoethylsulfanyl)propyl]-N-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]acetamide
CID 101018426
(2R,3R,4S,5R,6S)-2-[(1-octadecyltriazol-4-yl)methoxy]-6-[[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1-octadecyltriazol-4-yl)methoxy]oxan-2-yl]methyldisulfanyl]methyl]oxane-3,4,5-triol
CID 102266803

Frequently Asked Questions

What is the IUPAC name of CID 102307689?
The IUPAC name of CID 102307689 (CID 102307689) is not available.
What is the SMILES notation for CID 102307689?
The canonical SMILES for CID 102307689 is CC(=O)N(Cc1cn(CCCCCCCCCCn2cc(COC3CC(C)(C)N([O])C(C)(C)C3)nn2)nn1)[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O.
What is the InChIKey of CID 102307689?
The InChIKey is CMQMOPJNOFJRDO-FJCUPMBISA-N. The full InChI is InChI=1S/C39H67N8O13/c1-24(50)46(36-33(54)32(53)35(29(22-49)58-36)60-37-34(55)31(52)30(51)28(21-48)59-37)20-25-18-44(42-40-25)14-12-10-8-6-7-9-11-13-15-45-19-26(41-43-45)23-57-27-16-38(2,3)47(56)39(4,5)17-27/h18-19,27-37,48-49,51-55H,6-17,20-23H2,1-5H3/t28-,29-,30+,31+,32-,33-,34-,35-,36-,37+/m1/s1.
What are the key properties of CID 102307689?
CID 102307689 has a molecular weight of 856.01 g/mol, XLogP of -0.45, 21 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 102307689 is sourced from PubChem (CID 102307689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).