(1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-5,15-dichloro-2,18,32,35,37,48-hexahydroxy-22-[2-[[4-[2-(methylamino)ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-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

C73H79Cl2N11O18 — CID 46897405

About (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-5,15-dichloro-2,18,32,35,37,48-hexahydroxy-22-[2-[[4-[2-(methylamino)ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-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)-5,15-dichloro-2,18,32,35,37,48-hexahydroxy-22-[2-[[4-[2-(methylamino)ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-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 46897405) has the molecular formula C73H79Cl2N11O18 and a molecular weight of 1469.40 g/mol. Its IUPAC name is (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-5,15-dichloro-2,18,32,35,37,48-hexahydroxy-22-[2-[[4-[2-(methylamino)ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-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)-5,15-dichloro-2,18,32,35,37,48-hexahydroxy-22-[2-[[4-[2-(methylamino)ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-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: 46897405
• Molecular Formula: C73H79Cl2N11O18
• Molecular Weight: 1469.40 g/mol
• Exact Mass: 1467.50
• IUPAC Name: (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-5,15-dichloro-2,18,32,35,37,48-hexahydroxy-22-[2-[[4-[2-(methylamino)ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-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: CNCCOc1ccc(NC(=O)NC(=O)C[C@@H]2NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)[C@H](O)c3ccc(c(Cl)c3)Oc3cc4cc(c3O)Oc3ccc(cc3Cl)[C@@H](O)[C@@H]3NC(=O)[C@H](NC(=O)[C@@H]4NC2=O)c2ccc(O)c(c2)-c2c(O)cc(O)cc2[C@@H](C(=O)NC2C4CC5CC(C4)CC2C5)NC3=O)cc1
• InChI: InChI=1S/C73H79Cl2N11O18/c1-31(2)17-47(77-4)66(94)85-61-63(91)35-6-13-51(45(74)24-35)103-53-26-39-27-54(65(53)93)104-52-14-7-36(25-46(52)75)64(92)62-72(100)84-60(70(98)81-57-37-19-32-18-33(21-37)22-38(57)20-32)44-28-41(87)29-50(89)56(44)43-23-34(5-12-49(43)88)58(68(96)86-62)83-69(97)59(39)82-67(95)48(79-71(61)99)30-55(90)80-73(101)78-40-8-10-42(11-9-40)102-16-15-76-3/h5-14,23-29,31-33,37-38,47-48,57-64,76-77,87-89,91-93H,15-22,30H2,1-4H3,(H,79,99)(H,81,98)(H,82,95)(H,83,97)(H,84,100)(H,85,94)(H,86,96)(H2,78,80,90,101)/t32?,33?,37?,38?,47-,48+,57?,58-,59-,60+,61-,62+,63-,64-/m1/s1
• InChIKey: IBAZDGHZFAATKG-DYEOBLPSSA-N
• XLogP: 5.71
• TPSA: 435.03 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1469.40
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-5,15-dichloro-2,18,32,35,37,48-hexahydroxy-22-[2-[[4-[2-(methylamino)ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-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)-5,15-dichloro-2,18,32,35,37,48-hexahydroxy-22-[2-[[4-[2-(methylamino)ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-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 46897405) is (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-5,15-dichloro-2,18,32,35,37,48-hexahydroxy-22-[2-[[4-[2-(methylamino)ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-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)-5,15-dichloro-2,18,32,35,37,48-hexahydroxy-22-[2-[[4-[2-(methylamino)ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-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)-5,15-dichloro-2,18,32,35,37,48-hexahydroxy-22-[2-[[4-[2-(methylamino)ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-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 CNCCOc1ccc(NC(=O)NC(=O)C[C@@H]2NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)[C@H](O)c3ccc(c(Cl)c3)Oc3cc4cc(c3O)Oc3ccc(cc3Cl)[C@@H](O)[C@@H]3NC(=O)[C@H](NC(=O)[C@@H]4NC2=O)c2ccc(O)c(c2)-c2c(O)cc(O)cc2[C@@H](C(=O)NC2C4CC5CC(C4)CC2C5)NC3=O)cc1.

What is the InChIKey of (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-5,15-dichloro-2,18,32,35,37,48-hexahydroxy-22-[2-[[4-[2-(methylamino)ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-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 IBAZDGHZFAATKG-DYEOBLPSSA-N. The full InChI is InChI=1S/C73H79Cl2N11O18/c1-31(2)17-47(77-4)66(94)85-61-63(91)35-6-13-51(45(74)24-35)103-53-26-39-27-54(65(53)93)104-52-14-7-36(25-46(52)75)64(92)62-72(100)84-60(70(98)81-57-37-19-32-18-33(21-37)22-38(57)20-32)44-28-41(87)29-50(89)56(44)43-23-34(5-12-49(43)88)58(68(96)86-62)83-69(97)59(39)82-67(95)48(79-71(61)99)30-55(90)80-73(101)78-40-8-10-42(11-9-40)102-16-15-76-3/h5-14,23-29,31-33,37-38,47-48,57-64,76-77,87-89,91-93H,15-22,30H2,1-4H3,(H,79,99)(H,81,98)(H,82,95)(H,83,97)(H,84,100)(H,85,94)(H,86,96)(H2,78,80,90,101)/t32?,33?,37?,38?,47-,48+,57?,58-,59-,60+,61-,62+,63-,64-/m1/s1.

What are the key properties of (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-5,15-dichloro-2,18,32,35,37,48-hexahydroxy-22-[2-[[4-[2-(methylamino)ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-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)-5,15-dichloro-2,18,32,35,37,48-hexahydroxy-22-[2-[[4-[2-(methylamino)ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-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 1469.40 g/mol, XLogP of 5.71, 14 rotatable bonds, 17 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-5,15-dichloro-2,18,32,35,37,48-hexahydroxy-22-[2-[[4-[2-(methylamino)ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-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 46897405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).