tert-butyl N-[(2R)-1-[[(1R,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-15-chloro-48-[4,5-dihydroxy-3-[5-hydroxy-4,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35,37-tetrahydroxy-2-[5-hydroxy-4,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-22-[2-(octylcarbamoylamino)-2-oxoethyl]-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(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaen-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate

C110H148ClN9O32 — CID 162166938

About tert-butyl N-[(2R)-1-[[(1R,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-15-chloro-48-[4,5-dihydroxy-3-[5-hydroxy-4,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35,37-tetrahydroxy-2-[5-hydroxy-4,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-22-[2-(octylcarbamoylamino)-2-oxoethyl]-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(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaen-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate

tert-butyl N-[(2R)-1-[[(1R,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-15-chloro-48-[4,5-dihydroxy-3-[5-hydroxy-4,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35,37-tetrahydroxy-2-[5-hydroxy-4,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-22-[2-(octylcarbamoylamino)-2-oxoethyl]-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(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaen-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate (PubChem CID 162166938) has the molecular formula C110H148ClN9O32 and a molecular weight of 2143.88 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[[(1R,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-15-chloro-48-[4,5-dihydroxy-3-[5-hydroxy-4,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35,37-tetrahydroxy-2-[5-hydroxy-4,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-22-[2-(octylcarbamoylamino)-2-oxoethyl]-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(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaen-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-1-[[(1R,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-15-chloro-48-[4,5-dihydroxy-3-[5-hydroxy-4,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35,37-tetrahydroxy-2-[5-hydroxy-4,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-22-[2-(octylcarbamoylamino)-2-oxoethyl]-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(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaen-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate
• PubChem CID: 162166938
• Molecular Formula: C110H148ClN9O32
• Molecular Weight: 2143.88 g/mol
• Exact Mass: 2141.99
• IUPAC Name: tert-butyl N-[(2R)-1-[[(1R,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-15-chloro-48-[4,5-dihydroxy-3-[5-hydroxy-4,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35,37-tetrahydroxy-2-[5-hydroxy-4,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-22-[2-(octylcarbamoylamino)-2-oxoethyl]-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(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaen-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate
• SMILES: CCCCCCCCNC(=O)NC(=O)C[C@@H]1CC(=O)[C@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)OC(C)(C)C)[C@H](O)c2ccc(c(Cl)c2)Oc2cc3cc(c2OC2OC(CO)C(O)C(O)C2OC2CC(C)(NC(=O)OC(C)(C)C)C(O)C(C)O2)Oc2ccc(cc2)[C@@H](OC2CC(C)(NC(=O)OC(C)(C)C)C(O)C(C)O2)[C@H]2NC(=O)[C@H](CC(=O)[C@@H]3NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@@H](C(=O)CC1C3CC4CC(C3)CC1C4)NC2=O
• InChI: InChI=1S/C110H148ClN9O32/c1-18-19-20-21-22-23-32-112-102(138)113-81(128)44-63-41-74(125)87(116-99(136)71(33-52(2)3)120(17)105(141)152-108(12,13)14)89(129)59-27-31-77(70(111)40-59)145-79-43-62-42-78(93(79)149-101-94(91(131)90(130)80(51-121)146-101)148-83-50-110(16,96(133)54(5)143-83)119-104(140)151-107(9,10)11)144-65-28-24-57(25-29-65)92(147-82-49-109(15,95(132)53(4)142-82)118-103(139)150-106(6,7)8)88-100(137)115-86(76(127)47-66-60-35-55-34-56(37-60)38-61(66)36-55)69-45-64(122)46-73(124)84(69)68-39-58(26-30-72(68)123)67(98(135)117-88)48-75(126)85(62)114-97(63)134/h24-31,39-40,42-43,45-46,52-56,60-61,63,66-67,71,80,82-83,85-92,94-96,101,121-124,129-133H,18-23,32-38,41,44,47-51H2,1-17H3,(H,114,134)(H,115,137)(H,116,136)(H,117,135)(H,118,139)(H,119,140)(H2,112,113,128,138)/t53?,54?,55?,56?,60?,61?,63-,66?,67+,71+,80?,82?,83?,85+,86-,87-,88+,89+,90?,91?,92+,94?,95?,96?,101?,109?,110?/m0/s1
• InChIKey: ZNGILXQREYEWBR-BMIJHWMJSA-N
• XLogP: 12.09
• TPSA: 587.92 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 32
• Rotatable Bonds: 26
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2143.88
LogP ≤ 5	12.09
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[[(1R,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-15-chloro-48-[4,5-dihydroxy-3-[5-hydroxy-4,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35,37-tetrahydroxy-2-[5-hydroxy-4,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-22-[2-(octylcarbamoylamino)-2-oxoethyl]-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(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaen-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[(2R)-1-[[(1R,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-15-chloro-48-[4,5-dihydroxy-3-[5-hydroxy-4,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35,37-tetrahydroxy-2-[5-hydroxy-4,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-22-[2-(octylcarbamoylamino)-2-oxoethyl]-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(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaen-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate (CID 162166938) is tert-butyl N-[(2R)-1-[[(1R,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-15-chloro-48-[4,5-dihydroxy-3-[5-hydroxy-4,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35,37-tetrahydroxy-2-[5-hydroxy-4,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-22-[2-(octylcarbamoylamino)-2-oxoethyl]-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(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaen-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[(2R)-1-[[(1R,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-15-chloro-48-[4,5-dihydroxy-3-[5-hydroxy-4,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35,37-tetrahydroxy-2-[5-hydroxy-4,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-22-[2-(octylcarbamoylamino)-2-oxoethyl]-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(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaen-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[(2R)-1-[[(1R,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-15-chloro-48-[4,5-dihydroxy-3-[5-hydroxy-4,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35,37-tetrahydroxy-2-[5-hydroxy-4,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-22-[2-(octylcarbamoylamino)-2-oxoethyl]-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(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaen-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate is CCCCCCCCNC(=O)NC(=O)C[C@@H]1CC(=O)[C@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)OC(C)(C)C)[C@H](O)c2ccc(c(Cl)c2)Oc2cc3cc(c2OC2OC(CO)C(O)C(O)C2OC2CC(C)(NC(=O)OC(C)(C)C)C(O)C(C)O2)Oc2ccc(cc2)[C@@H](OC2CC(C)(NC(=O)OC(C)(C)C)C(O)C(C)O2)[C@H]2NC(=O)[C@H](CC(=O)[C@@H]3NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@@H](C(=O)CC1C3CC4CC(C3)CC1C4)NC2=O.

What is the InChIKey of tert-butyl N-[(2R)-1-[[(1R,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-15-chloro-48-[4,5-dihydroxy-3-[5-hydroxy-4,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35,37-tetrahydroxy-2-[5-hydroxy-4,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-22-[2-(octylcarbamoylamino)-2-oxoethyl]-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(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaen-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate?

The InChIKey is ZNGILXQREYEWBR-BMIJHWMJSA-N. The full InChI is InChI=1S/C110H148ClN9O32/c1-18-19-20-21-22-23-32-112-102(138)113-81(128)44-63-41-74(125)87(116-99(136)71(33-52(2)3)120(17)105(141)152-108(12,13)14)89(129)59-27-31-77(70(111)40-59)145-79-43-62-42-78(93(79)149-101-94(91(131)90(130)80(51-121)146-101)148-83-50-110(16,96(133)54(5)143-83)119-104(140)151-107(9,10)11)144-65-28-24-57(25-29-65)92(147-82-49-109(15,95(132)53(4)142-82)118-103(139)150-106(6,7)8)88-100(137)115-86(76(127)47-66-60-35-55-34-56(37-60)38-61(66)36-55)69-45-64(122)46-73(124)84(69)68-39-58(26-30-72(68)123)67(98(135)117-88)48-75(126)85(62)114-97(63)134/h24-31,39-40,42-43,45-46,52-56,60-61,63,66-67,71,80,82-83,85-92,94-96,101,121-124,129-133H,18-23,32-38,41,44,47-51H2,1-17H3,(H,114,134)(H,115,137)(H,116,136)(H,117,135)(H,118,139)(H,119,140)(H2,112,113,128,138)/t53?,54?,55?,56?,60?,61?,63-,66?,67+,71+,80?,82?,83?,85+,86-,87-,88+,89+,90?,91?,92+,94?,95?,96?,101?,109?,110?/m0/s1.

What are the key properties of tert-butyl N-[(2R)-1-[[(1R,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-15-chloro-48-[4,5-dihydroxy-3-[5-hydroxy-4,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35,37-tetrahydroxy-2-[5-hydroxy-4,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-22-[2-(octylcarbamoylamino)-2-oxoethyl]-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(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaen-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate?

tert-butyl N-[(2R)-1-[[(1R,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-15-chloro-48-[4,5-dihydroxy-3-[5-hydroxy-4,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35,37-tetrahydroxy-2-[5-hydroxy-4,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-22-[2-(octylcarbamoylamino)-2-oxoethyl]-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(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaen-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate has a molecular weight of 2143.88 g/mol, XLogP of 12.09, 26 rotatable bonds, 17 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-1-[[(1R,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-15-chloro-48-[4,5-dihydroxy-3-[5-hydroxy-4,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35,37-tetrahydroxy-2-[5-hydroxy-4,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-22-[2-(octylcarbamoylamino)-2-oxoethyl]-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(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaen-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 162166938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).