Glycoside
...
GD039540

Name:
(2~{r},4~{r},5~{r},6~{r})-6-[(1~{r})-1,2-bis(oxidanyl)ethyl]-2-[[(2~{r},3~{s},4~{r},5~{r},6~{r})-5-[[(~{e},3~{r})-3-dodecanoyloxytetradec-5-enoyl]amino]-6-[[(2~{r},3~{s},4~{r},5~{r},6~{r})-3-oxidanyl-5-[[(~{e},3~{r})-3-oxidanyltetradec-11-enoyl]amino]-4-[(~{e},3~{r})-3-oxidanyltetradec-5-enoyl]oxy-6-phosphonooxy-oxan-2-yl]methoxy]-3-phosphonooxy-4-[(~{e},3~{r})-3-tetradecanoyloxytetradec-7-enoyl]oxy-oxan-2-yl]methoxy]-4,5-bis(oxidanyl)oxane-2-carboxylic acid

Formula:
C102H182O32N2P2

Smiles:
CCC=CCCCCCCC[C@H](O)CC(=O)N[C@@H]1[C@H](OC(=O)C[C@@H](O)CC=CCCCCCCCC)[C@H](O)[C@@H](CO[C@H]2O[C@@H](CO[C@@]3(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@@H](O)CO)O3)[C@@H](OP(=O)(O)O)[C@H](OC(=O)C[C@@H](CCCC=CCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@H]2NC(=O)C[C@H](CC=CCCCCCCCC)OC(=O)CCCCCCCCCCC)O[C@@H]1OP(=O)(O)O

Aglycone:
CCC=CCCCCCCCC(O)CC(N)=O.CCCCCCC=CCCCC(CC(=O)O)OC(=O)CCCCCCCCCCCCC.CCCCCCCCC=CCC(CC(N)=O)OC(=O)CCCCCCCCCCC.CCCCCCCCC=CCC(O)CC(=O)O.O=P(O)(O)O.O=P(O)(O)O

Sugarmoiety:
O=C(O)C1(OCC2OC(OCC3OC(O)C(O)C(O)C3O)C(O)C(O)C2O)CC(O)C(O)C(C(O)CO)O1

Other Identifiers

Properties
HBA: 34 RingCount: 3
HBD: 14 FractionCSP3: 0.85
AlogP: 17.37 Num_rotatable_bonds: 85
MolWt: 2010.51 Num_heavy_atoms: 138
TPSA: 521.98 NumAromaticRings: 0

Unique Aglycone
AD00019
Formula: H3O4P

Smiles:
O=P(O)(O)O
HBA: 4 RingCount: 0
HBD: 3 FractionCSP3: 0.0
AlogP: -0.93 Num_rotatable_bonds: 0
MolWt: 97.99 Num_heavy_atoms: 5
TPSA: 77.76 NumAromaticRings: 0
AD24444
Formula: C14H27O2N

Smiles:
CCC=CCCCCCCCC(O)CC(N)=O
HBA: 3 RingCount: 0
HBD: 3 FractionCSP3: 0.79
AlogP: 2.92 Num_rotatable_bonds: 11
MolWt: 241.37 Num_heavy_atoms: 17
TPSA: 63.32 NumAromaticRings: 0
AD24445
Formula: C28H52O4

Smiles:
CCCCCCC=CCCCC(CC(=O)O)OC(=O)CCCCCCCCCCCCC
HBA: 4 RingCount: 0
HBD: 1 FractionCSP3: 0.86
AlogP: 8.77 Num_rotatable_bonds: 24
MolWt: 452.72 Num_heavy_atoms: 32
TPSA: 63.6 NumAromaticRings: 0
AD24446
Formula: C26H49O3N

Smiles:
CCCCCCCCC=CCC(CC(N)=O)OC(=O)CCCCCCCCCCC
HBA: 4 RingCount: 0
HBD: 2 FractionCSP3: 0.85
AlogP: 7.39 Num_rotatable_bonds: 22
MolWt: 423.68 Num_heavy_atoms: 30
TPSA: 69.39 NumAromaticRings: 0
AD24447
Formula: C14H26O3

Smiles:
CCCCCCCCC=CCC(O)CC(=O)O
HBA: 3 RingCount: 0
HBD: 2 FractionCSP3: 0.79
AlogP: 3.52 Num_rotatable_bonds: 11
MolWt: 242.36 Num_heavy_atoms: 17
TPSA: 57.53 NumAromaticRings: 0

Sugarmoiety
SD03503

O=C(O)C1(OCC2OC(OCC3OC(O)C(O)C(O)C3O)C(O)C(O)C2O)CC(O)C(O)C(C(O)CO)O1