(40S)-49-[3-[(4S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,37,45,45-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-36-[[3-(4-pentoxyphenyl)sulfonyl-1,3-diazinan-1-yl]methyl]-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-carboxylic acid

C83H99Cl2N11O27S — CID 176520357

About (40S)-49-[3-[(4S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,37,45,45-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-36-[[3-(4-pentoxyphenyl)sulfonyl-1,3-diazinan-1-yl]methyl]-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-carboxylic acid

(40S)-49-[3-[(4S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,37,45,45-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-36-[[3-(4-pentoxyphenyl)sulfonyl-1,3-diazinan-1-yl]methyl]-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-carboxylic acid (PubChem CID 176520357) has the molecular formula C83H99Cl2N11O27S and a molecular weight of 1785.73 g/mol. Its IUPAC name is (40S)-49-[3-[(4S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,37,45,45-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-36-[[3-(4-pentoxyphenyl)sulfonyl-1,3-diazinan-1-yl]methyl]-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-carboxylic acid.

Molecular Properties

• Compound Name: (40S)-49-[3-[(4S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,37,45,45-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-36-[[3-(4-pentoxyphenyl)sulfonyl-1,3-diazinan-1-yl]methyl]-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-carboxylic acid
• PubChem CID: 176520357
• Molecular Formula: C83H99Cl2N11O27S
• Molecular Weight: 1785.73 g/mol
• Exact Mass: 1783.58
• IUPAC Name: (40S)-49-[3-[(4S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,37,45,45-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-36-[[3-(4-pentoxyphenyl)sulfonyl-1,3-diazinan-1-yl]methyl]-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-carboxylic acid
• SMILES: CCCCCOc1ccc(S(=O)(=O)N2CCCN(Cc3c(O)cc4c5c3C(O)(O)c3ccc(cc3-5)C3NC(=O)C5NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(CC(C)C)NC)C(O)c6ccc(c(Cl)c6)Oc6cc5cc(c6OC5OC(CO)C(O)C(O)C5OC5C[C@@](C)(N)C(O)C(C)O5)Oc5ccc(cc5Cl)C(O)C(NC3=O)C(=O)N[C@@H]4C(=O)O)C2)cc1
• InChI: InChI=1S/C83H99Cl2N11O27S/c1-7-8-9-23-117-42-14-16-43(17-15-42)124(115,116)96-22-10-21-95(35-96)33-46-52(98)30-45-60-44-25-38(11-18-47(44)83(113,114)61(46)60)62-76(107)94-66(79(110)92-64(45)80(111)112)68(101)40-13-20-54(49(85)27-40)120-56-29-41-28-55(71(56)123-81-72(70(103)69(102)57(34-97)121-81)122-59-32-82(5,87)73(104)37(4)118-59)119-53-19-12-39(26-48(53)84)67(100)65(93-74(105)50(88-6)24-36(2)3)78(109)89-51(31-58(86)99)75(106)90-63(41)77(108)91-62/h11-20,25-30,36-37,50-51,57,59,62-70,72-73,81,88,97-98,100-104,113-114H,7-10,21-24,31-35,87H2,1-6H3,(H2,86,99)(H,89,109)(H,90,106)(H,91,108)(H,92,110)(H,93,105)(H,94,107)(H,111,112)/t37?,50?,51?,57?,59?,62?,63?,64-,65?,66?,67?,68?,69?,70?,72?,73?,81?,82+/m0/s1
• InChIKey: AIRMDJSXFALXRE-NTESTWHOSA-N
• XLogP: 1.62
• TPSA: 580.34 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 29
• Rotatable Bonds: 22
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1785.73
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	29

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 (40S)-49-[3-[(4S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,37,45,45-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-36-[[3-(4-pentoxyphenyl)sulfonyl-1,3-diazinan-1-yl]methyl]-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-carboxylic acid?

The IUPAC name of (40S)-49-[3-[(4S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,37,45,45-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-36-[[3-(4-pentoxyphenyl)sulfonyl-1,3-diazinan-1-yl]methyl]-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-carboxylic acid (CID 176520357) is (40S)-49-[3-[(4S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,37,45,45-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-36-[[3-(4-pentoxyphenyl)sulfonyl-1,3-diazinan-1-yl]methyl]-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-carboxylic acid.

What is the SMILES notation for (40S)-49-[3-[(4S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,37,45,45-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-36-[[3-(4-pentoxyphenyl)sulfonyl-1,3-diazinan-1-yl]methyl]-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-carboxylic acid?

The canonical SMILES for (40S)-49-[3-[(4S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,37,45,45-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-36-[[3-(4-pentoxyphenyl)sulfonyl-1,3-diazinan-1-yl]methyl]-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-carboxylic acid is CCCCCOc1ccc(S(=O)(=O)N2CCCN(Cc3c(O)cc4c5c3C(O)(O)c3ccc(cc3-5)C3NC(=O)C5NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(CC(C)C)NC)C(O)c6ccc(c(Cl)c6)Oc6cc5cc(c6OC5OC(CO)C(O)C(O)C5OC5C[C@@](C)(N)C(O)C(C)O5)Oc5ccc(cc5Cl)C(O)C(NC3=O)C(=O)N[C@@H]4C(=O)O)C2)cc1.

What is the InChIKey of (40S)-49-[3-[(4S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,37,45,45-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-36-[[3-(4-pentoxyphenyl)sulfonyl-1,3-diazinan-1-yl]methyl]-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-carboxylic acid?

The InChIKey is AIRMDJSXFALXRE-NTESTWHOSA-N. The full InChI is InChI=1S/C83H99Cl2N11O27S/c1-7-8-9-23-117-42-14-16-43(17-15-42)124(115,116)96-22-10-21-95(35-96)33-46-52(98)30-45-60-44-25-38(11-18-47(44)83(113,114)61(46)60)62-76(107)94-66(79(110)92-64(45)80(111)112)68(101)40-13-20-54(49(85)27-40)120-56-29-41-28-55(71(56)123-81-72(70(103)69(102)57(34-97)121-81)122-59-32-82(5,87)73(104)37(4)118-59)119-53-19-12-39(26-48(53)84)67(100)65(93-74(105)50(88-6)24-36(2)3)78(109)89-51(31-58(86)99)75(106)90-63(41)77(108)91-62/h11-20,25-30,36-37,50-51,57,59,62-70,72-73,81,88,97-98,100-104,113-114H,7-10,21-24,31-35,87H2,1-6H3,(H2,86,99)(H,89,109)(H,90,106)(H,91,108)(H,92,110)(H,93,105)(H,94,107)(H,111,112)/t37?,50?,51?,57?,59?,62?,63?,64-,65?,66?,67?,68?,69?,70?,72?,73?,81?,82+/m0/s1.

What are the key properties of (40S)-49-[3-[(4S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,37,45,45-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-36-[[3-(4-pentoxyphenyl)sulfonyl-1,3-diazinan-1-yl]methyl]-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-carboxylic acid?

(40S)-49-[3-[(4S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,37,45,45-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-36-[[3-(4-pentoxyphenyl)sulfonyl-1,3-diazinan-1-yl]methyl]-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-carboxylic acid has a molecular weight of 1785.73 g/mol, XLogP of 1.62, 22 rotatable bonds, 19 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (40S)-49-[3-[(4S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,37,45,45-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-36-[[3-(4-pentoxyphenyl)sulfonyl-1,3-diazinan-1-yl]methyl]-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-carboxylic acid is sourced from PubChem (CID 176520357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).