9H-fluoren-9-ylmethyl N-[2-[[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-18-[[(10R,12S)-10,12-dimethyltetradecanoyl]amino]-3-[(1R)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-21-yl]amino]ethyl]carbamate

C88H127N13O21S — CID 122432708

About 9H-fluoren-9-ylmethyl N-[2-[[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-18-[[(10R,12S)-10,12-dimethyltetradecanoyl]amino]-3-[(1R)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-21-yl]amino]ethyl]carbamate

9H-fluoren-9-ylmethyl N-[2-[[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-18-[[(10R,12S)-10,12-dimethyltetradecanoyl]amino]-3-[(1R)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-21-yl]amino]ethyl]carbamate (PubChem CID 122432708) has the molecular formula C88H127N13O21S and a molecular weight of 1735.12 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[2-[[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-18-[[(10R,12S)-10,12-dimethyltetradecanoyl]amino]-3-[(1R)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-21-yl]amino]ethyl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[2-[[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-18-[[(10R,12S)-10,12-dimethyltetradecanoyl]amino]-3-[(1R)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-21-yl]amino]ethyl]carbamate
• PubChem CID: 122432708
• Molecular Formula: C88H127N13O21S
• Molecular Weight: 1735.12 g/mol
• Exact Mass: 1733.90
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[2-[[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-18-[[(10R,12S)-10,12-dimethyltetradecanoyl]amino]-3-[(1R)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-21-yl]amino]ethyl]carbamate
• SMILES: CC[C@H](C)C[C@H](C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCNC(=O)OCC2c3ccccc3-c3ccccc32)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
• InChI: InChI=1S/C88H127N13O21S/c1-8-51(4)43-52(5)22-14-11-9-10-12-17-29-71(109)93-66-46-70(108)78(89-38-39-91-88(121)122-48-62-60-27-20-18-25-58(60)59-26-19-21-28-61(59)62)99-85(118)75-69(107)35-40-100(75)87(120)73(68(106)34-37-90-79(112)65(44-54-23-15-13-16-24-54)95-81(114)64(42-50(2)3)94-80(113)63(92-49-102)36-41-123-7)97-84(117)74(77(111)76(110)55-30-32-56(104)33-31-55)98-83(116)67-45-57(105)47-101(67)86(119)72(53(6)103)96-82(66)115/h13,15-16,18-21,23-28,30-33,49-53,57,62-70,72-78,89,103-108,110-111H,8-12,14,17,22,29,34-48H2,1-7H3,(H,90,112)(H,91,121)(H,92,102)(H,93,109)(H,94,113)(H,95,114)(H,96,115)(H,97,117)(H,98,116)(H,99,118)/t51-,52+,53+,57+,63-,64-,65-,66-,67-,68+,69-,70+,72-,73-,74-,75-,76-,77-,78-/m0/s1
• InChIKey: HUWMBBDNKNYIMX-JYDCWSTRSA-N
• XLogP: 1.55
• TPSA: 514.72 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 23
• Rotatable Bonds: 41
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1735.12
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[2-[[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-18-[[(10R,12S)-10,12-dimethyltetradecanoyl]amino]-3-[(1R)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-21-yl]amino]ethyl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[2-[[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-18-[[(10R,12S)-10,12-dimethyltetradecanoyl]amino]-3-[(1R)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-21-yl]amino]ethyl]carbamate (CID 122432708) is 9H-fluoren-9-ylmethyl N-[2-[[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-18-[[(10R,12S)-10,12-dimethyltetradecanoyl]amino]-3-[(1R)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-21-yl]amino]ethyl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[2-[[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-18-[[(10R,12S)-10,12-dimethyltetradecanoyl]amino]-3-[(1R)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-21-yl]amino]ethyl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[2-[[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-18-[[(10R,12S)-10,12-dimethyltetradecanoyl]amino]-3-[(1R)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-21-yl]amino]ethyl]carbamate is CC[C@H](C)C[C@H](C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCNC(=O)OCC2c3ccccc3-c3ccccc32)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[2-[[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-18-[[(10R,12S)-10,12-dimethyltetradecanoyl]amino]-3-[(1R)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-21-yl]amino]ethyl]carbamate?

The InChIKey is HUWMBBDNKNYIMX-JYDCWSTRSA-N. The full InChI is InChI=1S/C88H127N13O21S/c1-8-51(4)43-52(5)22-14-11-9-10-12-17-29-71(109)93-66-46-70(108)78(89-38-39-91-88(121)122-48-62-60-27-20-18-25-58(60)59-26-19-21-28-61(59)62)99-85(118)75-69(107)35-40-100(75)87(120)73(68(106)34-37-90-79(112)65(44-54-23-15-13-16-24-54)95-81(114)64(42-50(2)3)94-80(113)63(92-49-102)36-41-123-7)97-84(117)74(77(111)76(110)55-30-32-56(104)33-31-55)98-83(116)67-45-57(105)47-101(67)86(119)72(53(6)103)96-82(66)115/h13,15-16,18-21,23-28,30-33,49-53,57,62-70,72-78,89,103-108,110-111H,8-12,14,17,22,29,34-48H2,1-7H3,(H,90,112)(H,91,121)(H,92,102)(H,93,109)(H,94,113)(H,95,114)(H,96,115)(H,97,117)(H,98,116)(H,99,118)/t51-,52+,53+,57+,63-,64-,65-,66-,67-,68+,69-,70+,72-,73-,74-,75-,76-,77-,78-/m0/s1.

What are the key properties of 9H-fluoren-9-ylmethyl N-[2-[[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-18-[[(10R,12S)-10,12-dimethyltetradecanoyl]amino]-3-[(1R)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-21-yl]amino]ethyl]carbamate?

9H-fluoren-9-ylmethyl N-[2-[[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-18-[[(10R,12S)-10,12-dimethyltetradecanoyl]amino]-3-[(1R)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-21-yl]amino]ethyl]carbamate has a molecular weight of 1735.12 g/mol, XLogP of 1.55, 41 rotatable bonds, 19 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[2-[[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-18-[[(10R,12S)-10,12-dimethyltetradecanoyl]amino]-3-[(1R)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-21-yl]amino]ethyl]carbamate is sourced from PubChem (CID 122432708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).