(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

C76H109NO28 — CID 122691273

IUPAC(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
SMILESCC(=O)OCC1OC(OC2C(C)C(COC(C)=O)OC(OC3C(C)C(OC4C(COC(C)=O)OC(OC5C(COC(C)=O)OC(OCCCCCC[C@H](NC(=O)OCC6c7ccccc7-c7ccccc76)C(=O)O)C(C)C5C)C(C)C4C)OC(COC(C)=O)C3OC(C)=O)C2C)C(OC(C)=O)C(C)C1C
InChIInChI=1S/C76H109NO28/c1-37-38(2)68(95-51(15)83)75(98-59(37)32-89-46(10)78)102-64-43(7)60(33-90-47(11)79)97-73(44(64)8)105-67-45(9)74(101-63(36-93-50(14)82)69(67)96-52(16)84)104-66-40(4)42(6)72(100-62(66)35-92-49(13)81)103-65-39(3)41(5)71(99-61(65)34-91-48(12)80)88-30-24-18-17-19-29-58(70(85)86)77-76(87)94-31-57-55-27-22-20-25-53(55)54-26-21-23-28-56(54)57/h20-23,25-28,37-45,57-69,71-75H,17-19,24,29-36H2,1-16H3,(H,77,87)(H,85,86)/t37?,38?,39?,40?,41?,42?,43?,44?,45?,58-,59?,60?,61?,62?,63?,64?,65?,66?,67?,68?,69?,71?,72?,73?,74?,75?/m0/s1
InChIKeyUKQKSSHKQWFLAQ-PNVIVHPPSA-N
MW1484.69 g/mol
LogP8.51
Rot. Bonds32

About (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

(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 (PubChem CID 122691273) has the molecular formula C76H109NO28 and a molecular weight of 1484.69 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID122691273
Molecular FormulaC76H109NO28
Molecular Weight1484.69 g/mol
Exact Mass1483.71
IUPAC Name(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
SMILESCC(=O)OCC1OC(OC2C(C)C(COC(C)=O)OC(OC3C(C)C(OC4C(COC(C)=O)OC(OC5C(COC(C)=O)OC(OCCCCCC[C@H](NC(=O)OCC6c7ccccc7-c7ccccc76)C(=O)O)C(C)C5C)C(C)C4C)OC(COC(C)=O)C3OC(C)=O)C2C)C(OC(C)=O)C(C)C1C
InChIInChI=1S/C76H109NO28/c1-37-38(2)68(95-51(15)83)75(98-59(37)32-89-46(10)78)102-64-43(7)60(33-90-47(11)79)97-73(44(64)8)105-67-45(9)74(101-63(36-93-50(14)82)69(67)96-52(16)84)104-66-40(4)42(6)72(100-62(66)35-92-49(13)81)103-65-39(3)41(5)71(99-61(65)34-91-48(12)80)88-30-24-18-17-19-29-58(70(85)86)77-76(87)94-31-57-55-27-22-20-25-53(55)54-26-21-23-28-56(54)57/h20-23,25-28,37-45,57-69,71-75H,17-19,24,29-36H2,1-16H3,(H,77,87)(H,85,86)/t37?,38?,39?,40?,41?,42?,43?,44?,45?,58-,59?,60?,61?,62?,63?,64?,65?,66?,67?,68?,69?,71?,72?,73?,74?,75?/m0/s1
InChIKeyUKQKSSHKQWFLAQ-PNVIVHPPSA-N
XLogP8.51
TPSA352.03 Ų
H-Bond Donors2
H-Bond Acceptors27
Rotatable Bonds32
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001484.69
LogP ≤ 58.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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)-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
(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
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoate
CID 101340726
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamoylamino]butanoic acid
CID 102027762
(2S)-3-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 11028939
methyl (2S)-3-[(2S,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-iodooxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 132510531
(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutanoic acid
CID 125033093
(2S)-4-[[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
CID 10842286
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-fluorooxan-2-yl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoate
CID 11671713
2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-iodoheptanoic acid
CID 19604102

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)OCC1OC(OC2C(C)C(COC(C)=O)OC(OC3C(C)C(OC4C(COC(C)=O)OC(OC5C(COC(C)=O)OC(OCCCCCC[C@H](NC(=O)OCC6c7ccccc7-c7ccccc76)C(=O)O)C(C)C5C)C(C)C4C)OC(COC(C)=O)C3OC(C)=O)C2C)C(OC(C)=O)C(C)C1C.
What is the InChIKey of (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?
The InChIKey is UKQKSSHKQWFLAQ-PNVIVHPPSA-N. The full InChI is InChI=1S/C76H109NO28/c1-37-38(2)68(95-51(15)83)75(98-59(37)32-89-46(10)78)102-64-43(7)60(33-90-47(11)79)97-73(44(64)8)105-67-45(9)74(101-63(36-93-50(14)82)69(67)96-52(16)84)104-66-40(4)42(6)72(100-62(66)35-92-49(13)81)103-65-39(3)41(5)71(99-61(65)34-91-48(12)80)88-30-24-18-17-19-29-58(70(85)86)77-76(87)94-31-57-55-27-22-20-25-53(55)54-26-21-23-28-56(54)57/h20-23,25-28,37-45,57-69,71-75H,17-19,24,29-36H2,1-16H3,(H,77,87)(H,85,86)/t37?,38?,39?,40?,41?,42?,43?,44?,45?,58-,59?,60?,61?,62?,63?,64?,65?,66?,67?,68?,69?,71?,72?,73?,74?,75?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 1484.69 g/mol, XLogP of 8.51, 32 rotatable bonds, 2 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 122691273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).