(1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-22-(2-amino-2-oxoethyl)-48-[(2R,3S,4R,5R,6S)-6-[[(4-butylphenyl)methylamino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide

C80H92Cl2N10O20 — CID 25141843

About (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-22-(2-amino-2-oxoethyl)-48-[(2R,3S,4R,5R,6S)-6-[[(4-butylphenyl)methylamino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide

(1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-22-(2-amino-2-oxoethyl)-48-[(2R,3S,4R,5R,6S)-6-[[(4-butylphenyl)methylamino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide (PubChem CID 25141843) has the molecular formula C80H92Cl2N10O20 and a molecular weight of 1584.57 g/mol. Its IUPAC name is (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-22-(2-amino-2-oxoethyl)-48-[(2R,3S,4R,5R,6S)-6-[[(4-butylphenyl)methylamino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide.

Molecular Properties

• Compound Name: (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-22-(2-amino-2-oxoethyl)-48-[(2R,3S,4R,5R,6S)-6-[[(4-butylphenyl)methylamino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide
• PubChem CID: 25141843
• Molecular Formula: C80H92Cl2N10O20
• Molecular Weight: 1584.57 g/mol
• Exact Mass: 1582.59
• IUPAC Name: (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-22-(2-amino-2-oxoethyl)-48-[(2R,3S,4R,5R,6S)-6-[[(4-butylphenyl)methylamino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide
• SMILES: CCCCc1ccc(CNC[C@@H]2O[C@H](Oc3c4cc5cc3Oc3ccc(cc3Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]5C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NC5C6CC7CC(C6)CC5C7)c5cc(O)cc(O)c5-c5cc3ccc5O)[C@H](O)c3ccc(c(Cl)c3)O4)[C@@H](O)[C@H](O)[C@H]2O)cc1
• InChI: InChI=1S/C80H92Cl2N10O20/c1-5-6-7-35-8-10-36(11-9-35)32-85-33-58-69(99)70(100)71(101)80(111-58)112-72-56-27-44-28-57(72)110-55-17-14-41(26-49(55)82)68(98)66-79(108)90-64(77(106)87-61-42-20-37-19-38(22-42)23-43(61)21-37)47-29-45(93)30-53(95)60(47)46-24-39(12-15-52(46)94)62(75(104)92-66)89-76(105)63(44)88-74(103)51(31-59(83)96)86-78(107)65(91-73(102)50(84-4)18-34(2)3)67(97)40-13-16-54(109-56)48(81)25-40/h8-17,24-30,34,37-38,42-43,50-51,58,61-71,80,84-85,93-95,97-101H,5-7,18-23,31-33H2,1-4H3,(H2,83,96)(H,86,107)(H,87,106)(H,88,103)(H,89,105)(H,90,108)(H,91,102)(H,92,104)/t37?,38?,42?,43?,50-,51+,58+,61?,62-,63-,64+,65-,66+,67-,68-,69+,70-,71+,80-/m1/s1
• InChIKey: YMOIPARSNNWHRX-WGJBDLJVSA-N
• XLogP: 4.87
• TPSA: 469.61 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1584.57
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-22-(2-amino-2-oxoethyl)-48-[(2R,3S,4R,5R,6S)-6-[[(4-butylphenyl)methylamino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide?

The IUPAC name of (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-22-(2-amino-2-oxoethyl)-48-[(2R,3S,4R,5R,6S)-6-[[(4-butylphenyl)methylamino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide (CID 25141843) is (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-22-(2-amino-2-oxoethyl)-48-[(2R,3S,4R,5R,6S)-6-[[(4-butylphenyl)methylamino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide.

What is the SMILES notation for (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-22-(2-amino-2-oxoethyl)-48-[(2R,3S,4R,5R,6S)-6-[[(4-butylphenyl)methylamino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide?

The canonical SMILES for (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-22-(2-amino-2-oxoethyl)-48-[(2R,3S,4R,5R,6S)-6-[[(4-butylphenyl)methylamino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide is CCCCc1ccc(CNC[C@@H]2O[C@H](Oc3c4cc5cc3Oc3ccc(cc3Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]5C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NC5C6CC7CC(C6)CC5C7)c5cc(O)cc(O)c5-c5cc3ccc5O)[C@H](O)c3ccc(c(Cl)c3)O4)[C@@H](O)[C@H](O)[C@H]2O)cc1.

What is the InChIKey of (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-22-(2-amino-2-oxoethyl)-48-[(2R,3S,4R,5R,6S)-6-[[(4-butylphenyl)methylamino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide?

The InChIKey is YMOIPARSNNWHRX-WGJBDLJVSA-N. The full InChI is InChI=1S/C80H92Cl2N10O20/c1-5-6-7-35-8-10-36(11-9-35)32-85-33-58-69(99)70(100)71(101)80(111-58)112-72-56-27-44-28-57(72)110-55-17-14-41(26-49(55)82)68(98)66-79(108)90-64(77(106)87-61-42-20-37-19-38(22-42)23-43(61)21-37)47-29-45(93)30-53(95)60(47)46-24-39(12-15-52(46)94)62(75(104)92-66)89-76(105)63(44)88-74(103)51(31-59(83)96)86-78(107)65(91-73(102)50(84-4)18-34(2)3)67(97)40-13-16-54(109-56)48(81)25-40/h8-17,24-30,34,37-38,42-43,50-51,58,61-71,80,84-85,93-95,97-101H,5-7,18-23,31-33H2,1-4H3,(H2,83,96)(H,86,107)(H,87,106)(H,88,103)(H,89,105)(H,90,108)(H,91,102)(H,92,104)/t37?,38?,42?,43?,50-,51+,58+,61?,62-,63-,64+,65-,66+,67-,68-,69+,70-,71+,80-/m1/s1.

What are the key properties of (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-22-(2-amino-2-oxoethyl)-48-[(2R,3S,4R,5R,6S)-6-[[(4-butylphenyl)methylamino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide?

(1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-22-(2-amino-2-oxoethyl)-48-[(2R,3S,4R,5R,6S)-6-[[(4-butylphenyl)methylamino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide has a molecular weight of 1584.57 g/mol, XLogP of 4.87, 18 rotatable bonds, 18 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-22-(2-amino-2-oxoethyl)-48-[(2R,3S,4R,5R,6S)-6-[[(4-butylphenyl)methylamino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide is sourced from PubChem (CID 25141843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).