tert-butyl 3-[(2R,3S,4S,5R,6S)-6-[[(1S,2R,18R,19R,22S,28R,40S)-40-[2-(2-adamantyl)acetyl]-5,15-dichloro-22-[2-[[4-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[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-48-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]propanoate

C99H120Cl2N8O28 — CID 58108770

About tert-butyl 3-[(2R,3S,4S,5R,6S)-6-[[(1S,2R,18R,19R,22S,28R,40S)-40-[2-(2-adamantyl)acetyl]-5,15-dichloro-22-[2-[[4-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[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-48-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]propanoate

tert-butyl 3-[(2R,3S,4S,5R,6S)-6-[[(1S,2R,18R,19R,22S,28R,40S)-40-[2-(2-adamantyl)acetyl]-5,15-dichloro-22-[2-[[4-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[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-48-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]propanoate (PubChem CID 58108770) has the molecular formula C99H120Cl2N8O28 and a molecular weight of 1940.98 g/mol. Its IUPAC name is tert-butyl 3-[(2R,3S,4S,5R,6S)-6-[[(1S,2R,18R,19R,22S,28R,40S)-40-[2-(2-adamantyl)acetyl]-5,15-dichloro-22-[2-[[4-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[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-48-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[(2R,3S,4S,5R,6S)-6-[[(1S,2R,18R,19R,22S,28R,40S)-40-[2-(2-adamantyl)acetyl]-5,15-dichloro-22-[2-[[4-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[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-48-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]propanoate
• PubChem CID: 58108770
• Molecular Formula: C99H120Cl2N8O28
• Molecular Weight: 1940.98 g/mol
• Exact Mass: 1938.76
• IUPAC Name: tert-butyl 3-[(2R,3S,4S,5R,6S)-6-[[(1S,2R,18R,19R,22S,28R,40S)-40-[2-(2-adamantyl)acetyl]-5,15-dichloro-22-[2-[[4-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[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-48-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]propanoate
• SMILES: CCN(CCOc1ccc(NC(=O)NC(=O)C[C@@H]2CC(=O)[C@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)OC(C)(C)C)[C@H](O)c3ccc(c(Cl)c3)Oc3cc4cc(c3O[C@@H]3O[C@H](CCC(=O)OC(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)Oc3ccc(cc3Cl)[C@@H](O)[C@@H]3NC(=O)[C@H](CC(=O)C4NC2=O)c2ccc(O)c(c2)-c2c(O)cc(O)cc2[C@@H](C(=O)CC2C4CC5CC(C4)CC2C5)NC3=O)cc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C99H120Cl2N8O28/c1-14-109(96(129)137-99(10,11)12)27-28-130-58-20-18-56(19-21-58)102-94(127)103-76(116)41-55-38-68(113)81(106-91(125)65(29-46(2)3)108(13)95(128)136-98(7,8)9)83(118)50-16-23-71(63(100)36-50)131-74-39-54-40-75(88(74)134-93-87(122)86(121)85(120)73(133-93)25-26-77(117)135-97(4,5)6)132-72-24-17-51(37-64(72)101)84(119)82-92(126)105-80(70(115)44-59-52-31-47-30-48(33-52)34-53(59)32-47)62-42-57(110)43-67(112)78(62)61-35-49(15-22-66(61)111)60(90(124)107-82)45-69(114)79(54)104-89(55)123/h15-24,35-37,39-40,42-43,46-48,52-53,55,59-60,65,73,79-87,93,110-112,118-122H,14,25-34,38,41,44-45H2,1-13H3,(H,104,123)(H,105,126)(H,106,125)(H,107,124)(H2,102,103,116,127)/t47?,48?,52?,53?,55-,59?,60+,65+,73+,79?,80-,81-,82-,83+,84+,85+,86-,87+,93-/m0/s1
• InChIKey: TTYGAVCVASTZEJ-LVWYRNILSA-N
• XLogP: 12.07
• TPSA: 519.18 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 28
• Rotatable Bonds: 21
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1940.98
LogP ≤ 5	12.07
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2R,3S,4S,5R,6S)-6-[[(1S,2R,18R,19R,22S,28R,40S)-40-[2-(2-adamantyl)acetyl]-5,15-dichloro-22-[2-[[4-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[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-48-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]propanoate?

The IUPAC name of tert-butyl 3-[(2R,3S,4S,5R,6S)-6-[[(1S,2R,18R,19R,22S,28R,40S)-40-[2-(2-adamantyl)acetyl]-5,15-dichloro-22-[2-[[4-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[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-48-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]propanoate (CID 58108770) is tert-butyl 3-[(2R,3S,4S,5R,6S)-6-[[(1S,2R,18R,19R,22S,28R,40S)-40-[2-(2-adamantyl)acetyl]-5,15-dichloro-22-[2-[[4-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[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-48-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]propanoate.

What is the SMILES notation for tert-butyl 3-[(2R,3S,4S,5R,6S)-6-[[(1S,2R,18R,19R,22S,28R,40S)-40-[2-(2-adamantyl)acetyl]-5,15-dichloro-22-[2-[[4-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[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-48-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]propanoate?

The canonical SMILES for tert-butyl 3-[(2R,3S,4S,5R,6S)-6-[[(1S,2R,18R,19R,22S,28R,40S)-40-[2-(2-adamantyl)acetyl]-5,15-dichloro-22-[2-[[4-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[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-48-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]propanoate is CCN(CCOc1ccc(NC(=O)NC(=O)C[C@@H]2CC(=O)[C@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)OC(C)(C)C)[C@H](O)c3ccc(c(Cl)c3)Oc3cc4cc(c3O[C@@H]3O[C@H](CCC(=O)OC(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)Oc3ccc(cc3Cl)[C@@H](O)[C@@H]3NC(=O)[C@H](CC(=O)C4NC2=O)c2ccc(O)c(c2)-c2c(O)cc(O)cc2[C@@H](C(=O)CC2C4CC5CC(C4)CC2C5)NC3=O)cc1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 3-[(2R,3S,4S,5R,6S)-6-[[(1S,2R,18R,19R,22S,28R,40S)-40-[2-(2-adamantyl)acetyl]-5,15-dichloro-22-[2-[[4-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[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-48-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]propanoate?

The InChIKey is TTYGAVCVASTZEJ-LVWYRNILSA-N. The full InChI is InChI=1S/C99H120Cl2N8O28/c1-14-109(96(129)137-99(10,11)12)27-28-130-58-20-18-56(19-21-58)102-94(127)103-76(116)41-55-38-68(113)81(106-91(125)65(29-46(2)3)108(13)95(128)136-98(7,8)9)83(118)50-16-23-71(63(100)36-50)131-74-39-54-40-75(88(74)134-93-87(122)86(121)85(120)73(133-93)25-26-77(117)135-97(4,5)6)132-72-24-17-51(37-64(72)101)84(119)82-92(126)105-80(70(115)44-59-52-31-47-30-48(33-52)34-53(59)32-47)62-42-57(110)43-67(112)78(62)61-35-49(15-22-66(61)111)60(90(124)107-82)45-69(114)79(54)104-89(55)123/h15-24,35-37,39-40,42-43,46-48,52-53,55,59-60,65,73,79-87,93,110-112,118-122H,14,25-34,38,41,44-45H2,1-13H3,(H,104,123)(H,105,126)(H,106,125)(H,107,124)(H2,102,103,116,127)/t47?,48?,52?,53?,55-,59?,60+,65+,73+,79?,80-,81-,82-,83+,84+,85+,86-,87+,93-/m0/s1.

What are the key properties of tert-butyl 3-[(2R,3S,4S,5R,6S)-6-[[(1S,2R,18R,19R,22S,28R,40S)-40-[2-(2-adamantyl)acetyl]-5,15-dichloro-22-[2-[[4-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[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-48-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]propanoate?

tert-butyl 3-[(2R,3S,4S,5R,6S)-6-[[(1S,2R,18R,19R,22S,28R,40S)-40-[2-(2-adamantyl)acetyl]-5,15-dichloro-22-[2-[[4-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[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-48-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]propanoate has a molecular weight of 1940.98 g/mol, XLogP of 12.07, 21 rotatable bonds, 14 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(2R,3S,4S,5R,6S)-6-[[(1S,2R,18R,19R,22S,28R,40S)-40-[2-(2-adamantyl)acetyl]-5,15-dichloro-22-[2-[[4-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[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-48-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]propanoate is sourced from PubChem (CID 58108770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).