9H-fluoren-9-ylmethyl N-[(2R)-1-[[(1S,2R,18R,19R,22S,25R,28R,40S)-40-(2-adamantylcarbamoyl)-15-chloro-22-[2-(decanoylamino)-2-oxoethyl]-2,18,37,45,45-pentahydroxy-20,23,26,42,44-pentaoxo-49-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3(51),4,6(50),8(49),9,11,14,16,29(46),30,32,34(39),35,37,47-pentadecaen-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate

C95H106ClN9O24 — CID 46189915

About 9H-fluoren-9-ylmethyl N-[(2R)-1-[[(1S,2R,18R,19R,22S,25R,28R,40S)-40-(2-adamantylcarbamoyl)-15-chloro-22-[2-(decanoylamino)-2-oxoethyl]-2,18,37,45,45-pentahydroxy-20,23,26,42,44-pentaoxo-49-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3(51),4,6(50),8(49),9,11,14,16,29(46),30,32,34(39),35,37,47-pentadecaen-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate

9H-fluoren-9-ylmethyl N-[(2R)-1-[[(1S,2R,18R,19R,22S,25R,28R,40S)-40-(2-adamantylcarbamoyl)-15-chloro-22-[2-(decanoylamino)-2-oxoethyl]-2,18,37,45,45-pentahydroxy-20,23,26,42,44-pentaoxo-49-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3(51),4,6(50),8(49),9,11,14,16,29(46),30,32,34(39),35,37,47-pentadecaen-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate (PubChem CID 46189915) has the molecular formula C95H106ClN9O24 and a molecular weight of 1793.38 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2R)-1-[[(1S,2R,18R,19R,22S,25R,28R,40S)-40-(2-adamantylcarbamoyl)-15-chloro-22-[2-(decanoylamino)-2-oxoethyl]-2,18,37,45,45-pentahydroxy-20,23,26,42,44-pentaoxo-49-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3(51),4,6(50),8(49),9,11,14,16,29(46),30,32,34(39),35,37,47-pentadecaen-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[(2R)-1-[[(1S,2R,18R,19R,22S,25R,28R,40S)-40-(2-adamantylcarbamoyl)-15-chloro-22-[2-(decanoylamino)-2-oxoethyl]-2,18,37,45,45-pentahydroxy-20,23,26,42,44-pentaoxo-49-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3(51),4,6(50),8(49),9,11,14,16,29(46),30,32,34(39),35,37,47-pentadecaen-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate
• PubChem CID: 46189915
• Molecular Formula: C95H106ClN9O24
• Molecular Weight: 1793.38 g/mol
• Exact Mass: 1791.70
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[(2R)-1-[[(1S,2R,18R,19R,22S,25R,28R,40S)-40-(2-adamantylcarbamoyl)-15-chloro-22-[2-(decanoylamino)-2-oxoethyl]-2,18,37,45,45-pentahydroxy-20,23,26,42,44-pentaoxo-49-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3(51),4,6(50),8(49),9,11,14,16,29(46),30,32,34(39),35,37,47-pentadecaen-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate
• SMILES: CCCCCCCCCC(=O)NC(=O)C[C@@H]1NC(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)OCC2c3ccccc3-c3ccccc32)[C@H](O)c2ccc(c(Cl)c2)Oc2cc3cc(c2O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Oc2ccc(cc2)[C@H](O)[C@@H]2NC(=O)[C@H](NC(=O)[C@H]3NC1=O)c1ccc3c(c1)-c1c(cc(O)cc1C3(O)O)[C@@H](C(=O)NC1C3CC4CC(C3)CC1C4)NC2=O
• InChI: InChI=1S/C95H106ClN9O24/c1-5-6-7-8-9-10-11-20-71(108)98-72(109)41-65-86(115)100-76-52-37-68(126-54-25-21-47(22-26-54)80(110)78-92(121)102-77(90(119)99-74-50-31-45-30-46(33-50)34-51(74)32-45)60-39-53(107)40-63-73(60)59-35-48(23-27-62(59)95(63,123)124)75(88(117)104-78)101-89(76)118)85(129-93-84(114)83(113)82(112)70(42-106)128-93)69(38-52)127-67-28-24-49(36-64(67)96)81(111)79(91(120)97-65)103-87(116)66(29-44(2)3)105(4)94(122)125-43-61-57-18-14-12-16-55(57)56-17-13-15-19-58(56)61/h12-19,21-28,35-40,44-46,50-51,61,65-66,70,74-84,93,106-107,110-114,123-124H,5-11,20,29-34,41-43H2,1-4H3,(H,97,120)(H,99,119)(H,100,115)(H,101,118)(H,102,121)(H,103,116)(H,104,117)(H,98,108,109)/t45?,46?,50?,51?,65-,66-,70-,74?,75+,76-,77-,78-,79+,80-,81+,82+,83-,84+,93-/m0/s1
• InChIKey: HJVFYTTZZJCJHG-PNWNFEEHSA-N
• XLogP: 7.12
• TPSA: 498.40 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 24
• Rotatable Bonds: 22
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1793.38
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2R)-1-[[(1S,2R,18R,19R,22S,25R,28R,40S)-40-(2-adamantylcarbamoyl)-15-chloro-22-[2-(decanoylamino)-2-oxoethyl]-2,18,37,45,45-pentahydroxy-20,23,26,42,44-pentaoxo-49-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3(51),4,6(50),8(49),9,11,14,16,29(46),30,32,34(39),35,37,47-pentadecaen-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2R)-1-[[(1S,2R,18R,19R,22S,25R,28R,40S)-40-(2-adamantylcarbamoyl)-15-chloro-22-[2-(decanoylamino)-2-oxoethyl]-2,18,37,45,45-pentahydroxy-20,23,26,42,44-pentaoxo-49-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3(51),4,6(50),8(49),9,11,14,16,29(46),30,32,34(39),35,37,47-pentadecaen-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate (CID 46189915) is 9H-fluoren-9-ylmethyl N-[(2R)-1-[[(1S,2R,18R,19R,22S,25R,28R,40S)-40-(2-adamantylcarbamoyl)-15-chloro-22-[2-(decanoylamino)-2-oxoethyl]-2,18,37,45,45-pentahydroxy-20,23,26,42,44-pentaoxo-49-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3(51),4,6(50),8(49),9,11,14,16,29(46),30,32,34(39),35,37,47-pentadecaen-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2R)-1-[[(1S,2R,18R,19R,22S,25R,28R,40S)-40-(2-adamantylcarbamoyl)-15-chloro-22-[2-(decanoylamino)-2-oxoethyl]-2,18,37,45,45-pentahydroxy-20,23,26,42,44-pentaoxo-49-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3(51),4,6(50),8(49),9,11,14,16,29(46),30,32,34(39),35,37,47-pentadecaen-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2R)-1-[[(1S,2R,18R,19R,22S,25R,28R,40S)-40-(2-adamantylcarbamoyl)-15-chloro-22-[2-(decanoylamino)-2-oxoethyl]-2,18,37,45,45-pentahydroxy-20,23,26,42,44-pentaoxo-49-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3(51),4,6(50),8(49),9,11,14,16,29(46),30,32,34(39),35,37,47-pentadecaen-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate is CCCCCCCCCC(=O)NC(=O)C[C@@H]1NC(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)OCC2c3ccccc3-c3ccccc32)[C@H](O)c2ccc(c(Cl)c2)Oc2cc3cc(c2O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Oc2ccc(cc2)[C@H](O)[C@@H]2NC(=O)[C@H](NC(=O)[C@H]3NC1=O)c1ccc3c(c1)-c1c(cc(O)cc1C3(O)O)[C@@H](C(=O)NC1C3CC4CC(C3)CC1C4)NC2=O.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2R)-1-[[(1S,2R,18R,19R,22S,25R,28R,40S)-40-(2-adamantylcarbamoyl)-15-chloro-22-[2-(decanoylamino)-2-oxoethyl]-2,18,37,45,45-pentahydroxy-20,23,26,42,44-pentaoxo-49-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3(51),4,6(50),8(49),9,11,14,16,29(46),30,32,34(39),35,37,47-pentadecaen-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate?

The InChIKey is HJVFYTTZZJCJHG-PNWNFEEHSA-N. The full InChI is InChI=1S/C95H106ClN9O24/c1-5-6-7-8-9-10-11-20-71(108)98-72(109)41-65-86(115)100-76-52-37-68(126-54-25-21-47(22-26-54)80(110)78-92(121)102-77(90(119)99-74-50-31-45-30-46(33-50)34-51(74)32-45)60-39-53(107)40-63-73(60)59-35-48(23-27-62(59)95(63,123)124)75(88(117)104-78)101-89(76)118)85(129-93-84(114)83(113)82(112)70(42-106)128-93)69(38-52)127-67-28-24-49(36-64(67)96)81(111)79(91(120)97-65)103-87(116)66(29-44(2)3)105(4)94(122)125-43-61-57-18-14-12-16-55(57)56-17-13-15-19-58(56)61/h12-19,21-28,35-40,44-46,50-51,61,65-66,70,74-84,93,106-107,110-114,123-124H,5-11,20,29-34,41-43H2,1-4H3,(H,97,120)(H,99,119)(H,100,115)(H,101,118)(H,102,121)(H,103,116)(H,104,117)(H,98,108,109)/t45?,46?,50?,51?,65-,66-,70-,74?,75+,76-,77-,78-,79+,80-,81+,82+,83-,84+,93-/m0/s1.

What are the key properties of 9H-fluoren-9-ylmethyl N-[(2R)-1-[[(1S,2R,18R,19R,22S,25R,28R,40S)-40-(2-adamantylcarbamoyl)-15-chloro-22-[2-(decanoylamino)-2-oxoethyl]-2,18,37,45,45-pentahydroxy-20,23,26,42,44-pentaoxo-49-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3(51),4,6(50),8(49),9,11,14,16,29(46),30,32,34(39),35,37,47-pentadecaen-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate?

9H-fluoren-9-ylmethyl N-[(2R)-1-[[(1S,2R,18R,19R,22S,25R,28R,40S)-40-(2-adamantylcarbamoyl)-15-chloro-22-[2-(decanoylamino)-2-oxoethyl]-2,18,37,45,45-pentahydroxy-20,23,26,42,44-pentaoxo-49-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3(51),4,6(50),8(49),9,11,14,16,29(46),30,32,34(39),35,37,47-pentadecaen-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate has a molecular weight of 1793.38 g/mol, XLogP of 7.12, 22 rotatable bonds, 17 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[(2R)-1-[[(1S,2R,18R,19R,22S,25R,28R,40S)-40-(2-adamantylcarbamoyl)-15-chloro-22-[2-(decanoylamino)-2-oxoethyl]-2,18,37,45,45-pentahydroxy-20,23,26,42,44-pentaoxo-49-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3(51),4,6(50),8(49),9,11,14,16,29(46),30,32,34(39),35,37,47-pentadecaen-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 46189915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).