tert-butyl N-[2-[4-[[2-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-(2-adamantylcarbamoyl)-5,15-dichloro-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-19-[[(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-22-yl]acetyl]carbamoylamino]phenoxy]ethyl]-N-methylcarbamate

C121H130Cl2N12O31 — CID 59450611

About tert-butyl N-[2-[4-[[2-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-(2-adamantylcarbamoyl)-5,15-dichloro-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-19-[[(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-22-yl]acetyl]carbamoylamino]phenoxy]ethyl]-N-methylcarbamate

tert-butyl N-[2-[4-[[2-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-(2-adamantylcarbamoyl)-5,15-dichloro-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-19-[[(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-22-yl]acetyl]carbamoylamino]phenoxy]ethyl]-N-methylcarbamate (PubChem CID 59450611) has the molecular formula C121H130Cl2N12O31 and a molecular weight of 2319.33 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[[2-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-(2-adamantylcarbamoyl)-5,15-dichloro-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-19-[[(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-22-yl]acetyl]carbamoylamino]phenoxy]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[4-[[2-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-(2-adamantylcarbamoyl)-5,15-dichloro-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-19-[[(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-22-yl]acetyl]carbamoylamino]phenoxy]ethyl]-N-methylcarbamate
• PubChem CID: 59450611
• Molecular Formula: C121H130Cl2N12O31
• Molecular Weight: 2319.33 g/mol
• Exact Mass: 2316.83
• IUPAC Name: tert-butyl N-[2-[4-[[2-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-(2-adamantylcarbamoyl)-5,15-dichloro-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-19-[[(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-22-yl]acetyl]carbamoylamino]phenoxy]ethyl]-N-methylcarbamate
• SMILES: CC(C)C[C@H](C(=O)N[C@H]1C(=O)N[C@@H](CC(=O)NC(=O)Nc2ccc(OCCN(C)C(=O)OC(C)(C)C)cc2)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NC4C5CC6CC(C5)CC4C6)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(NC(=O)OCC3c4ccccc4-c4ccccc43)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O)N(C)C(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C121H130Cl2N12O31/c1-56(2)38-84(135(9)119(156)159-55-80-75-24-16-12-20-71(75)72-21-13-17-25-76(72)80)109(147)131-99-101(141)61-27-34-87(81(122)45-61)161-89-47-65-48-90(105(89)165-115-106(104(144)103(143)91(53-136)163-115)164-93-52-121(7,107(145)57(3)160-93)133-117(154)158-54-79-73-22-14-10-18-69(73)70-19-11-15-23-74(70)79)162-88-35-28-62(46-82(88)123)102(142)100-114(152)130-98(112(150)127-95-63-40-58-39-59(42-63)43-64(95)41-58)78-49-67(137)50-86(139)94(78)77-44-60(26-33-85(77)138)96(110(148)132-100)129-111(149)97(65)128-108(146)83(125-113(99)151)51-92(140)126-116(153)124-66-29-31-68(32-30-66)157-37-36-134(8)118(155)166-120(4,5)6/h10-35,44-50,56-59,63-64,79-80,83-84,91,93,95-104,106-107,115,136-139,141-145H,36-43,51-55H2,1-9H3,(H,125,151)(H,127,150)(H,128,146)(H,129,149)(H,130,152)(H,131,147)(H,132,148)(H,133,154)(H2,124,126,140,153)/t57-,58?,59?,63?,64?,83-,84+,91+,93-,95?,96+,97+,98-,99+,100-,101+,102+,103+,104-,106+,107+,115-,121-/m0/s1
• InChIKey: KZHPHAICUFEJIN-ADNFORNNSA-N
• XLogP: 12.31
• TPSA: 605.99 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 31
• Rotatable Bonds: 24
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2319.33
LogP ≤ 5	12.31
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[[2-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-(2-adamantylcarbamoyl)-5,15-dichloro-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-19-[[(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-22-yl]acetyl]carbamoylamino]phenoxy]ethyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[2-[4-[[2-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-(2-adamantylcarbamoyl)-5,15-dichloro-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-19-[[(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-22-yl]acetyl]carbamoylamino]phenoxy]ethyl]-N-methylcarbamate (CID 59450611) is tert-butyl N-[2-[4-[[2-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-(2-adamantylcarbamoyl)-5,15-dichloro-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-19-[[(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-22-yl]acetyl]carbamoylamino]phenoxy]ethyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[2-[4-[[2-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-(2-adamantylcarbamoyl)-5,15-dichloro-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-19-[[(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-22-yl]acetyl]carbamoylamino]phenoxy]ethyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[2-[4-[[2-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-(2-adamantylcarbamoyl)-5,15-dichloro-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-19-[[(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-22-yl]acetyl]carbamoylamino]phenoxy]ethyl]-N-methylcarbamate is CC(C)C[C@H](C(=O)N[C@H]1C(=O)N[C@@H](CC(=O)NC(=O)Nc2ccc(OCCN(C)C(=O)OC(C)(C)C)cc2)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NC4C5CC6CC(C5)CC4C6)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(NC(=O)OCC3c4ccccc4-c4ccccc43)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O)N(C)C(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of tert-butyl N-[2-[4-[[2-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-(2-adamantylcarbamoyl)-5,15-dichloro-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-19-[[(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-22-yl]acetyl]carbamoylamino]phenoxy]ethyl]-N-methylcarbamate?

The InChIKey is KZHPHAICUFEJIN-ADNFORNNSA-N. The full InChI is InChI=1S/C121H130Cl2N12O31/c1-56(2)38-84(135(9)119(156)159-55-80-75-24-16-12-20-71(75)72-21-13-17-25-76(72)80)109(147)131-99-101(141)61-27-34-87(81(122)45-61)161-89-47-65-48-90(105(89)165-115-106(104(144)103(143)91(53-136)163-115)164-93-52-121(7,107(145)57(3)160-93)133-117(154)158-54-79-73-22-14-10-18-69(73)70-19-11-15-23-74(70)79)162-88-35-28-62(46-82(88)123)102(142)100-114(152)130-98(112(150)127-95-63-40-58-39-59(42-63)43-64(95)41-58)78-49-67(137)50-86(139)94(78)77-44-60(26-33-85(77)138)96(110(148)132-100)129-111(149)97(65)128-108(146)83(125-113(99)151)51-92(140)126-116(153)124-66-29-31-68(32-30-66)157-37-36-134(8)118(155)166-120(4,5)6/h10-35,44-50,56-59,63-64,79-80,83-84,91,93,95-104,106-107,115,136-139,141-145H,36-43,51-55H2,1-9H3,(H,125,151)(H,127,150)(H,128,146)(H,129,149)(H,130,152)(H,131,147)(H,132,148)(H,133,154)(H2,124,126,140,153)/t57-,58?,59?,63?,64?,83-,84+,91+,93-,95?,96+,97+,98-,99+,100-,101+,102+,103+,104-,106+,107+,115-,121-/m0/s1.

What are the key properties of tert-butyl N-[2-[4-[[2-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-(2-adamantylcarbamoyl)-5,15-dichloro-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-19-[[(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-22-yl]acetyl]carbamoylamino]phenoxy]ethyl]-N-methylcarbamate?

tert-butyl N-[2-[4-[[2-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-(2-adamantylcarbamoyl)-5,15-dichloro-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-19-[[(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-22-yl]acetyl]carbamoylamino]phenoxy]ethyl]-N-methylcarbamate has a molecular weight of 2319.33 g/mol, XLogP of 12.31, 24 rotatable bonds, 19 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[4-[[2-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-(2-adamantylcarbamoyl)-5,15-dichloro-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-19-[[(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-22-yl]acetyl]carbamoylamino]phenoxy]ethyl]-N-methylcarbamate is sourced from PubChem (CID 59450611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).