(1R,2S,18R,19R,22S,25R,28S,37R,40S,49S)-N-(2-adamantyl)-48-[(2S,3S,4S,5R,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15,49-dichloro-2,18,32,35,37-pentahydroxy-22-[3-[(4-methoxyphenyl)sulfanylamino]-3-oxopropyl]-46-methyl-19-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]-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-undecaene-40-carboxamide

C85H108Cl2N10O24S — CID 149212404

About (1R,2S,18R,19R,22S,25R,28S,37R,40S,49S)-N-(2-adamantyl)-48-[(2S,3S,4S,5R,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15,49-dichloro-2,18,32,35,37-pentahydroxy-22-[3-[(4-methoxyphenyl)sulfanylamino]-3-oxopropyl]-46-methyl-19-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]-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-undecaene-40-carboxamide

(1R,2S,18R,19R,22S,25R,28S,37R,40S,49S)-N-(2-adamantyl)-48-[(2S,3S,4S,5R,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15,49-dichloro-2,18,32,35,37-pentahydroxy-22-[3-[(4-methoxyphenyl)sulfanylamino]-3-oxopropyl]-46-methyl-19-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]-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-undecaene-40-carboxamide (PubChem CID 149212404) has the molecular formula C85H108Cl2N10O24S and a molecular weight of 1756.82 g/mol. Its IUPAC name is (1R,2S,18R,19R,22S,25R,28S,37R,40S,49S)-N-(2-adamantyl)-48-[(2S,3S,4S,5R,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15,49-dichloro-2,18,32,35,37-pentahydroxy-22-[3-[(4-methoxyphenyl)sulfanylamino]-3-oxopropyl]-46-methyl-19-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]-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-undecaene-40-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,18R,19R,22S,25R,28S,37R,40S,49S)-N-(2-adamantyl)-48-[(2S,3S,4S,5R,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15,49-dichloro-2,18,32,35,37-pentahydroxy-22-[3-[(4-methoxyphenyl)sulfanylamino]-3-oxopropyl]-46-methyl-19-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]-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-undecaene-40-carboxamide
• PubChem CID: 149212404
• Molecular Formula: C85H108Cl2N10O24S
• Molecular Weight: 1756.82 g/mol
• Exact Mass: 1754.66
• IUPAC Name: (1R,2S,18R,19R,22S,25R,28S,37R,40S,49S)-N-(2-adamantyl)-48-[(2S,3S,4S,5R,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15,49-dichloro-2,18,32,35,37-pentahydroxy-22-[3-[(4-methoxyphenyl)sulfanylamino]-3-oxopropyl]-46-methyl-19-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]-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-undecaene-40-carboxamide
• SMILES: CN[C@@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CCC(=O)NSc2ccc(OC)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)C4=C[C@H](O)CC(O)=C4C4CC3=CC=C4O)[C@@H](O)C3=CC=C(Oc4cc2cc(c4O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)OC2=C(Cl)C=C(C(C)C2)[C@H]1O)[C@@H](Cl)C3
• InChI: InChI=1S/C85H108Cl2N10O24S/c1-34(2)18-53(89-6)78(109)95-69-71(104)47-31-51(87)57(19-35(47)3)118-59-28-43-27-58(74(59)121-84-75(73(106)72(105)60(33-98)119-84)120-62-32-85(5,88)76(107)36(4)116-62)117-56-16-9-40(26-50(56)86)70(103)68-83(114)94-67(81(112)91-64-41-21-37-20-38(23-41)24-42(64)22-37)49-29-44(99)30-55(101)63(49)48-25-39(8-15-54(48)100)65(79(110)96-68)93-80(111)66(43)92-77(108)52(90-82(69)113)14-17-61(102)97-122-46-12-10-45(115-7)11-13-46/h8-13,15-16,27-29,31,34-38,41-42,44,48,50,52-53,60,62,64-73,75-76,84,89,98-101,103-107H,14,17-26,30,32-33,88H2,1-7H3,(H,90,113)(H,91,112)(H,92,108)(H,93,111)(H,94,114)(H,95,109)(H,96,110)(H,97,102)/t35?,36-,37?,38?,41?,42?,44-,48?,50-,52-,53-,60+,62-,64?,65-,66+,67-,68+,69+,70-,71+,72-,73-,75-,76+,84-,85-/m0/s1
• InChIKey: XGVLDORGBODANC-ZUFMBKHNSA-N
• XLogP: 2.52
• TPSA: 517.53 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 27
• Rotatable Bonds: 18
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1756.82
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2S,18R,19R,22S,25R,28S,37R,40S,49S)-N-(2-adamantyl)-48-[(2S,3S,4S,5R,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15,49-dichloro-2,18,32,35,37-pentahydroxy-22-[3-[(4-methoxyphenyl)sulfanylamino]-3-oxopropyl]-46-methyl-19-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]-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-undecaene-40-carboxamide?

The IUPAC name of (1R,2S,18R,19R,22S,25R,28S,37R,40S,49S)-N-(2-adamantyl)-48-[(2S,3S,4S,5R,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15,49-dichloro-2,18,32,35,37-pentahydroxy-22-[3-[(4-methoxyphenyl)sulfanylamino]-3-oxopropyl]-46-methyl-19-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]-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-undecaene-40-carboxamide (CID 149212404) is (1R,2S,18R,19R,22S,25R,28S,37R,40S,49S)-N-(2-adamantyl)-48-[(2S,3S,4S,5R,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15,49-dichloro-2,18,32,35,37-pentahydroxy-22-[3-[(4-methoxyphenyl)sulfanylamino]-3-oxopropyl]-46-methyl-19-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]-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-undecaene-40-carboxamide.

What is the SMILES notation for (1R,2S,18R,19R,22S,25R,28S,37R,40S,49S)-N-(2-adamantyl)-48-[(2S,3S,4S,5R,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15,49-dichloro-2,18,32,35,37-pentahydroxy-22-[3-[(4-methoxyphenyl)sulfanylamino]-3-oxopropyl]-46-methyl-19-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]-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-undecaene-40-carboxamide?

The canonical SMILES for (1R,2S,18R,19R,22S,25R,28S,37R,40S,49S)-N-(2-adamantyl)-48-[(2S,3S,4S,5R,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15,49-dichloro-2,18,32,35,37-pentahydroxy-22-[3-[(4-methoxyphenyl)sulfanylamino]-3-oxopropyl]-46-methyl-19-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]-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-undecaene-40-carboxamide is CN[C@@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CCC(=O)NSc2ccc(OC)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)C4=C[C@H](O)CC(O)=C4C4CC3=CC=C4O)[C@@H](O)C3=CC=C(Oc4cc2cc(c4O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)OC2=C(Cl)C=C(C(C)C2)[C@H]1O)[C@@H](Cl)C3.

What is the InChIKey of (1R,2S,18R,19R,22S,25R,28S,37R,40S,49S)-N-(2-adamantyl)-48-[(2S,3S,4S,5R,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15,49-dichloro-2,18,32,35,37-pentahydroxy-22-[3-[(4-methoxyphenyl)sulfanylamino]-3-oxopropyl]-46-methyl-19-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]-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-undecaene-40-carboxamide?

The InChIKey is XGVLDORGBODANC-ZUFMBKHNSA-N. The full InChI is InChI=1S/C85H108Cl2N10O24S/c1-34(2)18-53(89-6)78(109)95-69-71(104)47-31-51(87)57(19-35(47)3)118-59-28-43-27-58(74(59)121-84-75(73(106)72(105)60(33-98)119-84)120-62-32-85(5,88)76(107)36(4)116-62)117-56-16-9-40(26-50(56)86)70(103)68-83(114)94-67(81(112)91-64-41-21-37-20-38(23-41)24-42(64)22-37)49-29-44(99)30-55(101)63(49)48-25-39(8-15-54(48)100)65(79(110)96-68)93-80(111)66(43)92-77(108)52(90-82(69)113)14-17-61(102)97-122-46-12-10-45(115-7)11-13-46/h8-13,15-16,27-29,31,34-38,41-42,44,48,50,52-53,60,62,64-73,75-76,84,89,98-101,103-107H,14,17-26,30,32-33,88H2,1-7H3,(H,90,113)(H,91,112)(H,92,108)(H,93,111)(H,94,114)(H,95,109)(H,96,110)(H,97,102)/t35?,36-,37?,38?,41?,42?,44-,48?,50-,52-,53-,60+,62-,64?,65-,66+,67-,68+,69+,70-,71+,72-,73-,75-,76+,84-,85-/m0/s1.

What are the key properties of (1R,2S,18R,19R,22S,25R,28S,37R,40S,49S)-N-(2-adamantyl)-48-[(2S,3S,4S,5R,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15,49-dichloro-2,18,32,35,37-pentahydroxy-22-[3-[(4-methoxyphenyl)sulfanylamino]-3-oxopropyl]-46-methyl-19-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]-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-undecaene-40-carboxamide?

(1R,2S,18R,19R,22S,25R,28S,37R,40S,49S)-N-(2-adamantyl)-48-[(2S,3S,4S,5R,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15,49-dichloro-2,18,32,35,37-pentahydroxy-22-[3-[(4-methoxyphenyl)sulfanylamino]-3-oxopropyl]-46-methyl-19-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]-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-undecaene-40-carboxamide has a molecular weight of 1756.82 g/mol, XLogP of 2.52, 18 rotatable bonds, 19 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,18R,19R,22S,25R,28S,37R,40S,49S)-N-(2-adamantyl)-48-[(2S,3S,4S,5R,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15,49-dichloro-2,18,32,35,37-pentahydroxy-22-[3-[(4-methoxyphenyl)sulfanylamino]-3-oxopropyl]-46-methyl-19-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]-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-undecaene-40-carboxamide is sourced from PubChem (CID 149212404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).