9H-fluoren-9-ylmethyl N-[(2R)-1-[[(1S,2R,18R,19R,22S,25R,28R,37R,40S)-22-[2-[[4-(2-acetamidoethoxy)phenyl]carbamoylamino]-2-oxoethyl]-40-(2-adamantylcarbamoyl)-5-chloro-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-15-methyl-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29,31,34,38,46,49-tridecaen-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate

C118H129ClN12O30 — CID 163688146

About 9H-fluoren-9-ylmethyl N-[(2R)-1-[[(1S,2R,18R,19R,22S,25R,28R,37R,40S)-22-[2-[[4-(2-acetamidoethoxy)phenyl]carbamoylamino]-2-oxoethyl]-40-(2-adamantylcarbamoyl)-5-chloro-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-15-methyl-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29,31,34,38,46,49-tridecaen-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,37R,40S)-22-[2-[[4-(2-acetamidoethoxy)phenyl]carbamoylamino]-2-oxoethyl]-40-(2-adamantylcarbamoyl)-5-chloro-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-15-methyl-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29,31,34,38,46,49-tridecaen-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate (PubChem CID 163688146) has the molecular formula C118H129ClN12O30 and a molecular weight of 2230.84 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2R)-1-[[(1S,2R,18R,19R,22S,25R,28R,37R,40S)-22-[2-[[4-(2-acetamidoethoxy)phenyl]carbamoylamino]-2-oxoethyl]-40-(2-adamantylcarbamoyl)-5-chloro-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-15-methyl-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29,31,34,38,46,49-tridecaen-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,37R,40S)-22-[2-[[4-(2-acetamidoethoxy)phenyl]carbamoylamino]-2-oxoethyl]-40-(2-adamantylcarbamoyl)-5-chloro-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-15-methyl-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29,31,34,38,46,49-tridecaen-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate
• PubChem CID: 163688146
• Molecular Formula: C118H129ClN12O30
• Molecular Weight: 2230.84 g/mol
• Exact Mass: 2228.86
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[(2R)-1-[[(1S,2R,18R,19R,22S,25R,28R,37R,40S)-22-[2-[[4-(2-acetamidoethoxy)phenyl]carbamoylamino]-2-oxoethyl]-40-(2-adamantylcarbamoyl)-5-chloro-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-15-methyl-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29,31,34,38,46,49-tridecaen-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate
• SMILES: CC(=O)NCCOc1ccc(NC(=O)NC(=O)C[C@@H]2NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)OCC3c4ccccc4-c4ccccc43)[C@H](O)c3ccc(c(C)c3)Oc3cc4cc(c3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@H]3C[C@](C)(NC(=O)OCC5c6ccccc6-c6ccccc65)[C@H](O)[C@H](C)O3)Oc3ccc(cc3Cl)[C@@H](O)[C@@H]3NC(=O)[C@H](NC(=O)[C@@H]4NC2=O)C2=CC=C(O)C(C2)C2=C(O)C[C@@H](O)C=C2[C@@H](C(=O)NC2C4CC5CC(C4)CC2C5)NC3=O)cc1
• InChI: InChI=1S/C118H129ClN12O30/c1-54(2)36-83(131(7)117(152)155-53-80-75-22-14-10-18-71(75)72-19-11-15-23-76(72)80)108(144)128-98-100(138)61-25-32-86(55(3)37-61)157-88-45-65-46-89(104(88)161-114-105(103(141)102(140)90(51-132)159-114)160-92-50-118(6,106(142)56(4)156-92)130-116(151)154-52-79-73-20-12-8-16-69(73)70-17-9-13-21-74(70)79)158-87-33-26-62(44-81(87)119)101(139)99-113(149)127-97(111(147)124-94-63-39-58-38-59(41-63)42-64(94)40-58)78-47-67(134)48-85(136)93(78)77-43-60(24-31-84(77)135)95(109(145)129-99)126-110(146)96(65)125-107(143)82(122-112(98)148)49-91(137)123-115(150)121-66-27-29-68(30-28-66)153-35-34-120-57(5)133/h8-33,37,44-47,54,56,58-59,63-64,67,77,79-80,82-83,90,92,94-103,105-106,114,132,134-136,138-142H,34-36,38-43,48-53H2,1-7H3,(H,120,133)(H,122,148)(H,124,147)(H,125,143)(H,126,146)(H,127,149)(H,128,144)(H,129,145)(H,130,151)(H2,121,123,137,150)/t56-,58?,59?,63?,64?,67-,77?,82-,83+,90+,92-,94?,95+,96+,97-,98+,99-,100+,101+,102+,103-,105+,106+,114-,118-/m0/s1
• InChIKey: JQQVYDXSOJBPQO-IGJSEAKYSA-N
• XLogP: 9.30
• TPSA: 605.55 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 30
• Rotatable Bonds: 24
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2230.84
LogP ≤ 5	9.30
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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,37R,40S)-22-[2-[[4-(2-acetamidoethoxy)phenyl]carbamoylamino]-2-oxoethyl]-40-(2-adamantylcarbamoyl)-5-chloro-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-15-methyl-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29,31,34,38,46,49-tridecaen-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,37R,40S)-22-[2-[[4-(2-acetamidoethoxy)phenyl]carbamoylamino]-2-oxoethyl]-40-(2-adamantylcarbamoyl)-5-chloro-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-15-methyl-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29,31,34,38,46,49-tridecaen-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate (CID 163688146) is 9H-fluoren-9-ylmethyl N-[(2R)-1-[[(1S,2R,18R,19R,22S,25R,28R,37R,40S)-22-[2-[[4-(2-acetamidoethoxy)phenyl]carbamoylamino]-2-oxoethyl]-40-(2-adamantylcarbamoyl)-5-chloro-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-15-methyl-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29,31,34,38,46,49-tridecaen-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,37R,40S)-22-[2-[[4-(2-acetamidoethoxy)phenyl]carbamoylamino]-2-oxoethyl]-40-(2-adamantylcarbamoyl)-5-chloro-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-15-methyl-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29,31,34,38,46,49-tridecaen-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,37R,40S)-22-[2-[[4-(2-acetamidoethoxy)phenyl]carbamoylamino]-2-oxoethyl]-40-(2-adamantylcarbamoyl)-5-chloro-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-15-methyl-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29,31,34,38,46,49-tridecaen-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate is CC(=O)NCCOc1ccc(NC(=O)NC(=O)C[C@@H]2NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)OCC3c4ccccc4-c4ccccc43)[C@H](O)c3ccc(c(C)c3)Oc3cc4cc(c3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@H]3C[C@](C)(NC(=O)OCC5c6ccccc6-c6ccccc65)[C@H](O)[C@H](C)O3)Oc3ccc(cc3Cl)[C@@H](O)[C@@H]3NC(=O)[C@H](NC(=O)[C@@H]4NC2=O)C2=CC=C(O)C(C2)C2=C(O)C[C@@H](O)C=C2[C@@H](C(=O)NC2C4CC5CC(C4)CC2C5)NC3=O)cc1.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2R)-1-[[(1S,2R,18R,19R,22S,25R,28R,37R,40S)-22-[2-[[4-(2-acetamidoethoxy)phenyl]carbamoylamino]-2-oxoethyl]-40-(2-adamantylcarbamoyl)-5-chloro-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-15-methyl-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29,31,34,38,46,49-tridecaen-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate?

The InChIKey is JQQVYDXSOJBPQO-IGJSEAKYSA-N. The full InChI is InChI=1S/C118H129ClN12O30/c1-54(2)36-83(131(7)117(152)155-53-80-75-22-14-10-18-71(75)72-19-11-15-23-76(72)80)108(144)128-98-100(138)61-25-32-86(55(3)37-61)157-88-45-65-46-89(104(88)161-114-105(103(141)102(140)90(51-132)159-114)160-92-50-118(6,106(142)56(4)156-92)130-116(151)154-52-79-73-20-12-8-16-69(73)70-17-9-13-21-74(70)79)158-87-33-26-62(44-81(87)119)101(139)99-113(149)127-97(111(147)124-94-63-39-58-38-59(41-63)42-64(94)40-58)78-47-67(134)48-85(136)93(78)77-43-60(24-31-84(77)135)95(109(145)129-99)126-110(146)96(65)125-107(143)82(122-112(98)148)49-91(137)123-115(150)121-66-27-29-68(30-28-66)153-35-34-120-57(5)133/h8-33,37,44-47,54,56,58-59,63-64,67,77,79-80,82-83,90,92,94-103,105-106,114,132,134-136,138-142H,34-36,38-43,48-53H2,1-7H3,(H,120,133)(H,122,148)(H,124,147)(H,125,143)(H,126,146)(H,127,149)(H,128,144)(H,129,145)(H,130,151)(H2,121,123,137,150)/t56-,58?,59?,63?,64?,67-,77?,82-,83+,90+,92-,94?,95+,96+,97-,98+,99-,100+,101+,102+,103-,105+,106+,114-,118-/m0/s1.

What are the key properties of 9H-fluoren-9-ylmethyl N-[(2R)-1-[[(1S,2R,18R,19R,22S,25R,28R,37R,40S)-22-[2-[[4-(2-acetamidoethoxy)phenyl]carbamoylamino]-2-oxoethyl]-40-(2-adamantylcarbamoyl)-5-chloro-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-15-methyl-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29,31,34,38,46,49-tridecaen-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,37R,40S)-22-[2-[[4-(2-acetamidoethoxy)phenyl]carbamoylamino]-2-oxoethyl]-40-(2-adamantylcarbamoyl)-5-chloro-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-15-methyl-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29,31,34,38,46,49-tridecaen-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate has a molecular weight of 2230.84 g/mol, XLogP of 9.30, 24 rotatable bonds, 20 hydrogen bond donors, and 30 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,37R,40S)-22-[2-[[4-(2-acetamidoethoxy)phenyl]carbamoylamino]-2-oxoethyl]-40-(2-adamantylcarbamoyl)-5-chloro-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-15-methyl-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29,31,34,38,46,49-tridecaen-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 163688146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).