(1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-49-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-36-[(decylamino)methyl]-2,18,37,45,45-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34,36,38,47,50-pentadecaene-40-carboxamide

C81H101Cl2N11O20 — CID 140549548

About (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-49-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-36-[(decylamino)methyl]-2,18,37,45,45-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34,36,38,47,50-pentadecaene-40-carboxamide

(1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-49-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-36-[(decylamino)methyl]-2,18,37,45,45-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34,36,38,47,50-pentadecaene-40-carboxamide (PubChem CID 140549548) has the molecular formula C81H101Cl2N11O20 and a molecular weight of 1619.66 g/mol. Its IUPAC name is (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-49-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-36-[(decylamino)methyl]-2,18,37,45,45-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34,36,38,47,50-pentadecaene-40-carboxamide.

Molecular Properties

• Compound Name: (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-49-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-36-[(decylamino)methyl]-2,18,37,45,45-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34,36,38,47,50-pentadecaene-40-carboxamide
• PubChem CID: 140549548
• Molecular Formula: C81H101Cl2N11O20
• Molecular Weight: 1619.66 g/mol
• Exact Mass: 1617.66
• IUPAC Name: (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-49-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-36-[(decylamino)methyl]-2,18,37,45,45-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34,36,38,47,50-pentadecaene-40-carboxamide
• SMILES: CCCCCCCCCCNCc1c(O)cc2c3c1C(O)(O)c1ccc(cc1-3)[C@@H]1NC(=O)[C@H]3NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(=O)[C@H](CC(C)C)NC)[C@H](O)c4ccc(c(Cl)c4)Oc4cc3cc(c4O[C@@H]3O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]3O)Oc3ccc(cc3Cl)[C@H](O)[C@H](NC1=O)C(=O)N[C@@H]2C(=O)NC1C2CC3CC(C2)CC1C3
• InChI: InChI=1S/C81H101Cl2N11O20/c1-5-6-7-8-9-10-11-12-19-87-34-46-52(95)31-45-59-44-26-38(13-16-47(44)81(109,110)60(46)59)62-75(104)94-66(79(108)92-64(45)77(106)89-61-41-22-36-21-37(24-41)25-42(61)23-36)68(98)40-15-18-54(49(83)28-40)112-56-30-43-29-55(72(56)114-80-71(101)70(100)69(99)57(33-84)113-80)111-53-17-14-39(27-48(53)82)67(97)65(93-73(102)50(86-4)20-35(2)3)78(107)88-51(32-58(85)96)74(103)90-63(43)76(105)91-62/h13-18,26-31,35-37,41-42,50-51,57,61-71,80,86-87,95,97-101,109-110H,5-12,19-25,32-34,84H2,1-4H3,(H2,85,96)(H,88,107)(H,89,106)(H,90,103)(H,91,105)(H,92,108)(H,93,102)(H,94,104)/t36?,37?,41?,42?,50-,51-,57-,61?,62-,63-,64-,65+,66-,67+,68-,69+,70-,71+,80-/m0/s1
• InChIKey: FKMQSHJYICSWBC-IDMLKNGASA-N
• XLogP: 4.01
• TPSA: 495.63 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 23
• Rotatable Bonds: 23
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1619.66
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-49-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-36-[(decylamino)methyl]-2,18,37,45,45-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34,36,38,47,50-pentadecaene-40-carboxamide?

The IUPAC name of (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-49-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-36-[(decylamino)methyl]-2,18,37,45,45-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34,36,38,47,50-pentadecaene-40-carboxamide (CID 140549548) is (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-49-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-36-[(decylamino)methyl]-2,18,37,45,45-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34,36,38,47,50-pentadecaene-40-carboxamide.

What is the SMILES notation for (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-49-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-36-[(decylamino)methyl]-2,18,37,45,45-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34,36,38,47,50-pentadecaene-40-carboxamide?

The canonical SMILES for (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-49-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-36-[(decylamino)methyl]-2,18,37,45,45-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34,36,38,47,50-pentadecaene-40-carboxamide is CCCCCCCCCCNCc1c(O)cc2c3c1C(O)(O)c1ccc(cc1-3)[C@@H]1NC(=O)[C@H]3NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(=O)[C@H](CC(C)C)NC)[C@H](O)c4ccc(c(Cl)c4)Oc4cc3cc(c4O[C@@H]3O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]3O)Oc3ccc(cc3Cl)[C@H](O)[C@H](NC1=O)C(=O)N[C@@H]2C(=O)NC1C2CC3CC(C2)CC1C3.

What is the InChIKey of (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-49-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-36-[(decylamino)methyl]-2,18,37,45,45-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34,36,38,47,50-pentadecaene-40-carboxamide?

The InChIKey is FKMQSHJYICSWBC-IDMLKNGASA-N. The full InChI is InChI=1S/C81H101Cl2N11O20/c1-5-6-7-8-9-10-11-12-19-87-34-46-52(95)31-45-59-44-26-38(13-16-47(44)81(109,110)60(46)59)62-75(104)94-66(79(108)92-64(45)77(106)89-61-41-22-36-21-37(24-41)25-42(61)23-36)68(98)40-15-18-54(49(83)28-40)112-56-30-43-29-55(72(56)114-80-71(101)70(100)69(99)57(33-84)113-80)111-53-17-14-39(27-48(53)82)67(97)65(93-73(102)50(86-4)20-35(2)3)78(107)88-51(32-58(85)96)74(103)90-63(43)76(105)91-62/h13-18,26-31,35-37,41-42,50-51,57,61-71,80,86-87,95,97-101,109-110H,5-12,19-25,32-34,84H2,1-4H3,(H2,85,96)(H,88,107)(H,89,106)(H,90,103)(H,91,105)(H,92,108)(H,93,102)(H,94,104)/t36?,37?,41?,42?,50-,51-,57-,61?,62-,63-,64-,65+,66-,67+,68-,69+,70-,71+,80-/m0/s1.

What are the key properties of (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-49-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-36-[(decylamino)methyl]-2,18,37,45,45-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34,36,38,47,50-pentadecaene-40-carboxamide?

(1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-49-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-36-[(decylamino)methyl]-2,18,37,45,45-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34,36,38,47,50-pentadecaene-40-carboxamide has a molecular weight of 1619.66 g/mol, XLogP of 4.01, 23 rotatable bonds, 19 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-49-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-36-[(decylamino)methyl]-2,18,37,45,45-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34,36,38,47,50-pentadecaene-40-carboxamide is sourced from PubChem (CID 140549548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).