(17S,35S)-17-N-(2-aminoethyl)-35-(2-amino-2-oxoethyl)-48-[6-(azidomethyl)-3-[4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-10,42-dichloro-13,20,22,25,39-pentahydroxy-29-N,32-dimethyl-38-[[4-methyl-2-(methylamino)pentanoyl]amino]-15,31,34,37-tetraoxo-2,8-dioxa-16,30,33,36-tetrazahexacyclo[38.2.2.29,12.13,7.124,28.018,23]octatetraconta-1(42),3,5,7(48),9,11,18(23),19,21,24,26,28(45),40,43,46-pentadecaene-17,29-dicarboxamide

C84H98Cl4N14O23 — CID 59887224

About (17S,35S)-17-N-(2-aminoethyl)-35-(2-amino-2-oxoethyl)-48-[6-(azidomethyl)-3-[4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-10,42-dichloro-13,20,22,25,39-pentahydroxy-29-N,32-dimethyl-38-[[4-methyl-2-(methylamino)pentanoyl]amino]-15,31,34,37-tetraoxo-2,8-dioxa-16,30,33,36-tetrazahexacyclo[38.2.2.29,12.13,7.124,28.018,23]octatetraconta-1(42),3,5,7(48),9,11,18(23),19,21,24,26,28(45),40,43,46-pentadecaene-17,29-dicarboxamide

(17S,35S)-17-N-(2-aminoethyl)-35-(2-amino-2-oxoethyl)-48-[6-(azidomethyl)-3-[4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-10,42-dichloro-13,20,22,25,39-pentahydroxy-29-N,32-dimethyl-38-[[4-methyl-2-(methylamino)pentanoyl]amino]-15,31,34,37-tetraoxo-2,8-dioxa-16,30,33,36-tetrazahexacyclo[38.2.2.29,12.13,7.124,28.018,23]octatetraconta-1(42),3,5,7(48),9,11,18(23),19,21,24,26,28(45),40,43,46-pentadecaene-17,29-dicarboxamide (PubChem CID 59887224) has the molecular formula C84H98Cl4N14O23 and a molecular weight of 1813.59 g/mol. Its IUPAC name is (17S,35S)-17-N-(2-aminoethyl)-35-(2-amino-2-oxoethyl)-48-[6-(azidomethyl)-3-[4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-10,42-dichloro-13,20,22,25,39-pentahydroxy-29-N,32-dimethyl-38-[[4-methyl-2-(methylamino)pentanoyl]amino]-15,31,34,37-tetraoxo-2,8-dioxa-16,30,33,36-tetrazahexacyclo[38.2.2.29,12.13,7.124,28.018,23]octatetraconta-1(42),3,5,7(48),9,11,18(23),19,21,24,26,28(45),40,43,46-pentadecaene-17,29-dicarboxamide.

Molecular Properties

• Compound Name: (17S,35S)-17-N-(2-aminoethyl)-35-(2-amino-2-oxoethyl)-48-[6-(azidomethyl)-3-[4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-10,42-dichloro-13,20,22,25,39-pentahydroxy-29-N,32-dimethyl-38-[[4-methyl-2-(methylamino)pentanoyl]amino]-15,31,34,37-tetraoxo-2,8-dioxa-16,30,33,36-tetrazahexacyclo[38.2.2.29,12.13,7.124,28.018,23]octatetraconta-1(42),3,5,7(48),9,11,18(23),19,21,24,26,28(45),40,43,46-pentadecaene-17,29-dicarboxamide
• PubChem CID: 59887224
• Molecular Formula: C84H98Cl4N14O23
• Molecular Weight: 1813.59 g/mol
• Exact Mass: 1810.57
• IUPAC Name: (17S,35S)-17-N-(2-aminoethyl)-35-(2-amino-2-oxoethyl)-48-[6-(azidomethyl)-3-[4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-10,42-dichloro-13,20,22,25,39-pentahydroxy-29-N,32-dimethyl-38-[[4-methyl-2-(methylamino)pentanoyl]amino]-15,31,34,37-tetraoxo-2,8-dioxa-16,30,33,36-tetrazahexacyclo[38.2.2.29,12.13,7.124,28.018,23]octatetraconta-1(42),3,5,7(48),9,11,18(23),19,21,24,26,28(45),40,43,46-pentadecaene-17,29-dicarboxamide
• SMILES: CNC(=O)C1NC(=O)C(C)NC(=O)[C@H](CC(N)=O)NC(=O)C(NC(=O)C(CC(C)C)NC)C(O)c2ccc(c(Cl)c2)Oc2cccc(c2OC2OC(CN=[N+]=[N-])C(O)C(O)C2OC2CC(C)(NCc3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)C(O)C(C)O2)Oc2ccc(cc2Cl)C(O)CC(=O)N[C@H](C(=O)NCCN)c2cc(O)cc(O)c2-c2cc1ccc2O
• InChI: InChI=1S/C84H98Cl4N14O23/c1-38(2)25-54(92-6)78(114)101-70-71(109)45-16-22-60(53(88)29-45)122-62-10-8-9-61(74(62)125-83-75(73(111)72(110)63(123-83)36-96-102-91)124-66-34-84(5,76(112)40(4)120-66)95-35-41-11-17-47(18-12-41)119-37-42-13-19-50(85)51(86)26-42)121-59-21-15-43(28-52(59)87)57(105)33-65(108)99-69(81(117)94-24-23-89)49-30-46(103)31-58(106)67(49)48-27-44(14-20-56(48)104)68(80(116)93-7)100-77(113)39(3)97-79(115)55(32-64(90)107)98-82(70)118/h8-22,26-31,38-40,54-55,57,63,66,68-73,75-76,83,92,95,103-106,109-112H,23-25,32-37,89H2,1-7H3,(H2,90,107)(H,93,116)(H,94,117)(H,97,115)(H,98,118)(H,99,108)(H,100,113)(H,101,114)/t39?,40?,54?,55-,57?,63?,66?,68?,69-,70?,71?,72?,73?,75?,76?,83?,84?/m0/s1
• InChIKey: SSQDSOPOKPMIQK-DZFXFWJYSA-N
• XLogP: 6.10
• TPSA: 572.08 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 27
• Rotatable Bonds: 23
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1813.59
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (17S,35S)-17-N-(2-aminoethyl)-35-(2-amino-2-oxoethyl)-48-[6-(azidomethyl)-3-[4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-10,42-dichloro-13,20,22,25,39-pentahydroxy-29-N,32-dimethyl-38-[[4-methyl-2-(methylamino)pentanoyl]amino]-15,31,34,37-tetraoxo-2,8-dioxa-16,30,33,36-tetrazahexacyclo[38.2.2.29,12.13,7.124,28.018,23]octatetraconta-1(42),3,5,7(48),9,11,18(23),19,21,24,26,28(45),40,43,46-pentadecaene-17,29-dicarboxamide?

The IUPAC name of (17S,35S)-17-N-(2-aminoethyl)-35-(2-amino-2-oxoethyl)-48-[6-(azidomethyl)-3-[4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-10,42-dichloro-13,20,22,25,39-pentahydroxy-29-N,32-dimethyl-38-[[4-methyl-2-(methylamino)pentanoyl]amino]-15,31,34,37-tetraoxo-2,8-dioxa-16,30,33,36-tetrazahexacyclo[38.2.2.29,12.13,7.124,28.018,23]octatetraconta-1(42),3,5,7(48),9,11,18(23),19,21,24,26,28(45),40,43,46-pentadecaene-17,29-dicarboxamide (CID 59887224) is (17S,35S)-17-N-(2-aminoethyl)-35-(2-amino-2-oxoethyl)-48-[6-(azidomethyl)-3-[4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-10,42-dichloro-13,20,22,25,39-pentahydroxy-29-N,32-dimethyl-38-[[4-methyl-2-(methylamino)pentanoyl]amino]-15,31,34,37-tetraoxo-2,8-dioxa-16,30,33,36-tetrazahexacyclo[38.2.2.29,12.13,7.124,28.018,23]octatetraconta-1(42),3,5,7(48),9,11,18(23),19,21,24,26,28(45),40,43,46-pentadecaene-17,29-dicarboxamide.

What is the SMILES notation for (17S,35S)-17-N-(2-aminoethyl)-35-(2-amino-2-oxoethyl)-48-[6-(azidomethyl)-3-[4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-10,42-dichloro-13,20,22,25,39-pentahydroxy-29-N,32-dimethyl-38-[[4-methyl-2-(methylamino)pentanoyl]amino]-15,31,34,37-tetraoxo-2,8-dioxa-16,30,33,36-tetrazahexacyclo[38.2.2.29,12.13,7.124,28.018,23]octatetraconta-1(42),3,5,7(48),9,11,18(23),19,21,24,26,28(45),40,43,46-pentadecaene-17,29-dicarboxamide?

The canonical SMILES for (17S,35S)-17-N-(2-aminoethyl)-35-(2-amino-2-oxoethyl)-48-[6-(azidomethyl)-3-[4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-10,42-dichloro-13,20,22,25,39-pentahydroxy-29-N,32-dimethyl-38-[[4-methyl-2-(methylamino)pentanoyl]amino]-15,31,34,37-tetraoxo-2,8-dioxa-16,30,33,36-tetrazahexacyclo[38.2.2.29,12.13,7.124,28.018,23]octatetraconta-1(42),3,5,7(48),9,11,18(23),19,21,24,26,28(45),40,43,46-pentadecaene-17,29-dicarboxamide is CNC(=O)C1NC(=O)C(C)NC(=O)[C@H](CC(N)=O)NC(=O)C(NC(=O)C(CC(C)C)NC)C(O)c2ccc(c(Cl)c2)Oc2cccc(c2OC2OC(CN=[N+]=[N-])C(O)C(O)C2OC2CC(C)(NCc3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)C(O)C(C)O2)Oc2ccc(cc2Cl)C(O)CC(=O)N[C@H](C(=O)NCCN)c2cc(O)cc(O)c2-c2cc1ccc2O.

What is the InChIKey of (17S,35S)-17-N-(2-aminoethyl)-35-(2-amino-2-oxoethyl)-48-[6-(azidomethyl)-3-[4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-10,42-dichloro-13,20,22,25,39-pentahydroxy-29-N,32-dimethyl-38-[[4-methyl-2-(methylamino)pentanoyl]amino]-15,31,34,37-tetraoxo-2,8-dioxa-16,30,33,36-tetrazahexacyclo[38.2.2.29,12.13,7.124,28.018,23]octatetraconta-1(42),3,5,7(48),9,11,18(23),19,21,24,26,28(45),40,43,46-pentadecaene-17,29-dicarboxamide?

The InChIKey is SSQDSOPOKPMIQK-DZFXFWJYSA-N. The full InChI is InChI=1S/C84H98Cl4N14O23/c1-38(2)25-54(92-6)78(114)101-70-71(109)45-16-22-60(53(88)29-45)122-62-10-8-9-61(74(62)125-83-75(73(111)72(110)63(123-83)36-96-102-91)124-66-34-84(5,76(112)40(4)120-66)95-35-41-11-17-47(18-12-41)119-37-42-13-19-50(85)51(86)26-42)121-59-21-15-43(28-52(59)87)57(105)33-65(108)99-69(81(117)94-24-23-89)49-30-46(103)31-58(106)67(49)48-27-44(14-20-56(48)104)68(80(116)93-7)100-77(113)39(3)97-79(115)55(32-64(90)107)98-82(70)118/h8-22,26-31,38-40,54-55,57,63,66,68-73,75-76,83,92,95,103-106,109-112H,23-25,32-37,89H2,1-7H3,(H2,90,107)(H,93,116)(H,94,117)(H,97,115)(H,98,118)(H,99,108)(H,100,113)(H,101,114)/t39?,40?,54?,55-,57?,63?,66?,68?,69-,70?,71?,72?,73?,75?,76?,83?,84?/m0/s1.

What are the key properties of (17S,35S)-17-N-(2-aminoethyl)-35-(2-amino-2-oxoethyl)-48-[6-(azidomethyl)-3-[4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-10,42-dichloro-13,20,22,25,39-pentahydroxy-29-N,32-dimethyl-38-[[4-methyl-2-(methylamino)pentanoyl]amino]-15,31,34,37-tetraoxo-2,8-dioxa-16,30,33,36-tetrazahexacyclo[38.2.2.29,12.13,7.124,28.018,23]octatetraconta-1(42),3,5,7(48),9,11,18(23),19,21,24,26,28(45),40,43,46-pentadecaene-17,29-dicarboxamide?

(17S,35S)-17-N-(2-aminoethyl)-35-(2-amino-2-oxoethyl)-48-[6-(azidomethyl)-3-[4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-10,42-dichloro-13,20,22,25,39-pentahydroxy-29-N,32-dimethyl-38-[[4-methyl-2-(methylamino)pentanoyl]amino]-15,31,34,37-tetraoxo-2,8-dioxa-16,30,33,36-tetrazahexacyclo[38.2.2.29,12.13,7.124,28.018,23]octatetraconta-1(42),3,5,7(48),9,11,18(23),19,21,24,26,28(45),40,43,46-pentadecaene-17,29-dicarboxamide has a molecular weight of 1813.59 g/mol, XLogP of 6.10, 23 rotatable bonds, 19 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (17S,35S)-17-N-(2-aminoethyl)-35-(2-amino-2-oxoethyl)-48-[6-(azidomethyl)-3-[4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-10,42-dichloro-13,20,22,25,39-pentahydroxy-29-N,32-dimethyl-38-[[4-methyl-2-(methylamino)pentanoyl]amino]-15,31,34,37-tetraoxo-2,8-dioxa-16,30,33,36-tetrazahexacyclo[38.2.2.29,12.13,7.124,28.018,23]octatetraconta-1(42),3,5,7(48),9,11,18(23),19,21,24,26,28(45),40,43,46-pentadecaene-17,29-dicarboxamide is sourced from PubChem (CID 59887224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).