(2S)-8-[(2R,4R,5R)-6-(acetyloxymethyl)-5-[(2R,4R,5R)-6-(acetyloxymethyl)-5-[(2S,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)octanoic acid

C54H77NO16 — CID 58435508

IUPAC(2S)-8-[(2R,4R,5R)-6-(acetyloxymethyl)-5-[(2R,4R,5R)-6-(acetyloxymethyl)-5-[(2S,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)octanoic acid
SMILESCC(=O)OCC1O[C@@H](O[C@H]2C(COC(C)=O)O[C@@H](O[C@H]3C(COC(C)=O)O[C@@H](OCCCCCC[C@H](NC(=O)OCC4c5ccccc5-c5ccccc54)C(=O)O)C(C)[C@H]3C)C(C)[C@H]2C)C(C)C(C)[C@H]1C
InChIInChI=1S/C54H77NO16/c1-29-30(2)45(26-63-36(8)56)67-52(33(29)5)70-49-32(4)35(7)53(69-47(49)28-65-38(10)58)71-48-31(3)34(6)51(68-46(48)27-64-37(9)57)62-24-18-12-11-13-23-44(50(59)60)55-54(61)66-25-43-41-21-16-14-19-39(41)40-20-15-17-22-42(40)43/h14-17,19-22,29-35,43-49,51-53H,11-13,18,23-28H2,1-10H3,(H,55,61)(H,59,60)/t29?,30-,31-,32-,33?,34?,35?,44+,45?,46?,47?,48-,49-,51-,52+,53+/m1/s1
InChIKeyCCHNEKSRRMLXJF-BTQKAFIZSA-N
MW996.20 g/mol
LogP8.03
Rot. Bonds22

About (2S)-8-[(2R,4R,5R)-6-(acetyloxymethyl)-5-[(2R,4R,5R)-6-(acetyloxymethyl)-5-[(2S,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)octanoic acid

(2S)-8-[(2R,4R,5R)-6-(acetyloxymethyl)-5-[(2R,4R,5R)-6-(acetyloxymethyl)-5-[(2S,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)octanoic acid (PubChem CID 58435508) has the molecular formula C54H77NO16 and a molecular weight of 996.20 g/mol. Its IUPAC name is (2S)-8-[(2R,4R,5R)-6-(acetyloxymethyl)-5-[(2R,4R,5R)-6-(acetyloxymethyl)-5-[(2S,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)octanoic acid.

Molecular Properties

Compound Name(2S)-8-[(2R,4R,5R)-6-(acetyloxymethyl)-5-[(2R,4R,5R)-6-(acetyloxymethyl)-5-[(2S,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)octanoic acid
PubChem CID58435508
Molecular FormulaC54H77NO16
Molecular Weight996.20 g/mol
Exact Mass995.52
IUPAC Name(2S)-8-[(2R,4R,5R)-6-(acetyloxymethyl)-5-[(2R,4R,5R)-6-(acetyloxymethyl)-5-[(2S,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)octanoic acid
SMILESCC(=O)OCC1O[C@@H](O[C@H]2C(COC(C)=O)O[C@@H](O[C@H]3C(COC(C)=O)O[C@@H](OCCCCCC[C@H](NC(=O)OCC4c5ccccc5-c5ccccc54)C(=O)O)C(C)[C@H]3C)C(C)[C@H]2C)C(C)C(C)[C@H]1C
InChIInChI=1S/C54H77NO16/c1-29-30(2)45(26-63-36(8)56)67-52(33(29)5)70-49-32(4)35(7)53(69-47(49)28-65-38(10)58)71-48-31(3)34(6)51(68-46(48)27-64-37(9)57)62-24-18-12-11-13-23-44(50(59)60)55-54(61)66-25-43-41-21-16-14-19-39(41)40-20-15-17-22-42(40)43/h14-17,19-22,29-35,43-49,51-53H,11-13,18,23-28H2,1-10H3,(H,55,61)(H,59,60)/t29?,30-,31-,32-,33?,34?,35?,44+,45?,46?,47?,48-,49-,51-,52+,53+/m1/s1
InChIKeyCCHNEKSRRMLXJF-BTQKAFIZSA-N
XLogP8.03
TPSA209.91 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500996.20
LogP ≤ 58.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-8-[(2R,4R,5R)-6-(acetyloxymethyl)-5-[(2R,4R,5R)-6-(acetyloxymethyl)-5-[(2S,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)octanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-8-[5-[5-[5-acetyloxy-4-[4-[3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-6-(acetyloxymethyl)-3,5-dimethyloxan-2-yl]oxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)octanoic acid
CID 122691273
(2S)-3-[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 10581717
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)dodecanoic acid
CID 118098305
(2S)-3-[(2R,3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3-azido-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 10887529
(2S)-3-acetyloxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 7018824
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxy]hexanoic acid
CID 124522591
2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-iodoheptanoic acid
CID 19604102
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methoxypentanoic acid
CID 124508880
2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxoheptanoic acid
CID 103819744
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 2756111
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(3S,4S,5R,6R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(2-deuterioacetyl)oxymethyl]oxan-2-yl]oxypropanoic acid
CID 139774733
6-acetamido-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 53394943

Frequently Asked Questions

What is the IUPAC name of (2S)-8-[(2R,4R,5R)-6-(acetyloxymethyl)-5-[(2R,4R,5R)-6-(acetyloxymethyl)-5-[(2S,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)octanoic acid?
The IUPAC name of (2S)-8-[(2R,4R,5R)-6-(acetyloxymethyl)-5-[(2R,4R,5R)-6-(acetyloxymethyl)-5-[(2S,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)octanoic acid (CID 58435508) is (2S)-8-[(2R,4R,5R)-6-(acetyloxymethyl)-5-[(2R,4R,5R)-6-(acetyloxymethyl)-5-[(2S,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)octanoic acid.
What is the SMILES notation for (2S)-8-[(2R,4R,5R)-6-(acetyloxymethyl)-5-[(2R,4R,5R)-6-(acetyloxymethyl)-5-[(2S,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)octanoic acid?
The canonical SMILES for (2S)-8-[(2R,4R,5R)-6-(acetyloxymethyl)-5-[(2R,4R,5R)-6-(acetyloxymethyl)-5-[(2S,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)octanoic acid is CC(=O)OCC1O[C@@H](O[C@H]2C(COC(C)=O)O[C@@H](O[C@H]3C(COC(C)=O)O[C@@H](OCCCCCC[C@H](NC(=O)OCC4c5ccccc5-c5ccccc54)C(=O)O)C(C)[C@H]3C)C(C)[C@H]2C)C(C)C(C)[C@H]1C.
What is the InChIKey of (2S)-8-[(2R,4R,5R)-6-(acetyloxymethyl)-5-[(2R,4R,5R)-6-(acetyloxymethyl)-5-[(2S,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)octanoic acid?
The InChIKey is CCHNEKSRRMLXJF-BTQKAFIZSA-N. The full InChI is InChI=1S/C54H77NO16/c1-29-30(2)45(26-63-36(8)56)67-52(33(29)5)70-49-32(4)35(7)53(69-47(49)28-65-38(10)58)71-48-31(3)34(6)51(68-46(48)27-64-37(9)57)62-24-18-12-11-13-23-44(50(59)60)55-54(61)66-25-43-41-21-16-14-19-39(41)40-20-15-17-22-42(40)43/h14-17,19-22,29-35,43-49,51-53H,11-13,18,23-28H2,1-10H3,(H,55,61)(H,59,60)/t29?,30-,31-,32-,33?,34?,35?,44+,45?,46?,47?,48-,49-,51-,52+,53+/m1/s1.
What are the key properties of (2S)-8-[(2R,4R,5R)-6-(acetyloxymethyl)-5-[(2R,4R,5R)-6-(acetyloxymethyl)-5-[(2S,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)octanoic acid?
(2S)-8-[(2R,4R,5R)-6-(acetyloxymethyl)-5-[(2R,4R,5R)-6-(acetyloxymethyl)-5-[(2S,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)octanoic acid has a molecular weight of 996.20 g/mol, XLogP of 8.03, 22 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-8-[(2R,4R,5R)-6-(acetyloxymethyl)-5-[(2R,4R,5R)-6-(acetyloxymethyl)-5-[(2S,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)octanoic acid is sourced from PubChem (CID 58435508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).