(11S)-N-[1-[3-[2-[(1R)-1-acetamido-2-(2-aminoethylamino)-2-oxoethyl]-4,6-dihydroxyphenyl]-4-hydroxyphenyl]-2-(methylamino)-2-oxoethyl]-11-(2-amino-2-oxoethyl)-4-[6-(azidomethyl)-3-[4-[3-[(3,4-dichlorophenyl)methoxy]anilino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-18-chloro-5-[2-chloro-4-(1-hydroxyethyl)phenoxy]-15-hydroxy-14-[[4-methyl-2-(methylamino)pentanoyl]amino]-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-8-carboxamide

C83H96Cl4N14O23 — CID 159205919

About (11S)-N-[1-[3-[2-[(1R)-1-acetamido-2-(2-aminoethylamino)-2-oxoethyl]-4,6-dihydroxyphenyl]-4-hydroxyphenyl]-2-(methylamino)-2-oxoethyl]-11-(2-amino-2-oxoethyl)-4-[6-(azidomethyl)-3-[4-[3-[(3,4-dichlorophenyl)methoxy]anilino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-18-chloro-5-[2-chloro-4-(1-hydroxyethyl)phenoxy]-15-hydroxy-14-[[4-methyl-2-(methylamino)pentanoyl]amino]-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-8-carboxamide

(11S)-N-[1-[3-[2-[(1R)-1-acetamido-2-(2-aminoethylamino)-2-oxoethyl]-4,6-dihydroxyphenyl]-4-hydroxyphenyl]-2-(methylamino)-2-oxoethyl]-11-(2-amino-2-oxoethyl)-4-[6-(azidomethyl)-3-[4-[3-[(3,4-dichlorophenyl)methoxy]anilino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-18-chloro-5-[2-chloro-4-(1-hydroxyethyl)phenoxy]-15-hydroxy-14-[[4-methyl-2-(methylamino)pentanoyl]amino]-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-8-carboxamide (PubChem CID 159205919) has the molecular formula C83H96Cl4N14O23 and a molecular weight of 1799.57 g/mol. Its IUPAC name is (11S)-N-[1-[3-[2-[(1R)-1-acetamido-2-(2-aminoethylamino)-2-oxoethyl]-4,6-dihydroxyphenyl]-4-hydroxyphenyl]-2-(methylamino)-2-oxoethyl]-11-(2-amino-2-oxoethyl)-4-[6-(azidomethyl)-3-[4-[3-[(3,4-dichlorophenyl)methoxy]anilino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-18-chloro-5-[2-chloro-4-(1-hydroxyethyl)phenoxy]-15-hydroxy-14-[[4-methyl-2-(methylamino)pentanoyl]amino]-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-8-carboxamide.

Molecular Properties

• Compound Name: (11S)-N-[1-[3-[2-[(1R)-1-acetamido-2-(2-aminoethylamino)-2-oxoethyl]-4,6-dihydroxyphenyl]-4-hydroxyphenyl]-2-(methylamino)-2-oxoethyl]-11-(2-amino-2-oxoethyl)-4-[6-(azidomethyl)-3-[4-[3-[(3,4-dichlorophenyl)methoxy]anilino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-18-chloro-5-[2-chloro-4-(1-hydroxyethyl)phenoxy]-15-hydroxy-14-[[4-methyl-2-(methylamino)pentanoyl]amino]-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-8-carboxamide
• PubChem CID: 159205919
• Molecular Formula: C83H96Cl4N14O23
• Molecular Weight: 1799.57 g/mol
• Exact Mass: 1796.55
• IUPAC Name: (11S)-N-[1-[3-[2-[(1R)-1-acetamido-2-(2-aminoethylamino)-2-oxoethyl]-4,6-dihydroxyphenyl]-4-hydroxyphenyl]-2-(methylamino)-2-oxoethyl]-11-(2-amino-2-oxoethyl)-4-[6-(azidomethyl)-3-[4-[3-[(3,4-dichlorophenyl)methoxy]anilino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-18-chloro-5-[2-chloro-4-(1-hydroxyethyl)phenoxy]-15-hydroxy-14-[[4-methyl-2-(methylamino)pentanoyl]amino]-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-8-carboxamide
• SMILES: CNC(=O)C(NC(=O)C1NC(=O)[C@H](CC(N)=O)NC(=O)C(NC(=O)C(CC(C)C)NC)C(O)c2ccc(c(Cl)c2)Oc2cc1cc(Oc1ccc(C(C)O)cc1Cl)c2OC1OC(CN=[N+]=[N-])C(O)C(O)C1OC1CC(C)(Nc2cccc(OCc3ccc(Cl)c(Cl)c3)c2)C(O)C(C)O1)c1ccc(O)c(-c2c(O)cc(O)cc2[C@@H](NC(C)=O)C(=O)NCCN)c1
• InChI: InChI=1S/C83H96Cl4N14O23/c1-36(2)22-54(91-7)76(112)99-69-70(108)43-15-19-59(53(87)26-43)121-61-28-44(67(97-77(113)55(32-63(89)107)96-81(69)117)80(116)98-66(78(114)92-8)42-13-17-56(105)48(24-42)65-49(30-46(104)31-57(65)106)68(95-39(5)103)79(115)93-21-20-88)27-60(120-58-18-14-41(37(3)102)25-52(58)86)73(61)124-82-74(72(110)71(109)62(122-82)34-94-101-90)123-64-33-83(6,75(111)38(4)119-64)100-45-10-9-11-47(29-45)118-35-40-12-16-50(84)51(85)23-40/h9-19,23-31,36-38,54-55,62,64,66-72,74-75,82,91,100,102,104-106,108-111H,20-22,32-35,88H2,1-8H3,(H2,89,107)(H,92,114)(H,93,115)(H,95,103)(H,96,117)(H,97,113)(H,98,116)(H,99,112)/t37?,38?,54?,55-,62?,64?,66?,67?,68+,69?,70?,71?,72?,74?,75?,82?,83?/m0/s1
• InChIKey: KPWOVOIGGRBFDS-LIENASFJSA-N
• XLogP: 6.73
• TPSA: 572.08 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 27
• Rotatable Bonds: 31
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1799.57
LogP ≤ 5	6.73
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 (11S)-N-[1-[3-[2-[(1R)-1-acetamido-2-(2-aminoethylamino)-2-oxoethyl]-4,6-dihydroxyphenyl]-4-hydroxyphenyl]-2-(methylamino)-2-oxoethyl]-11-(2-amino-2-oxoethyl)-4-[6-(azidomethyl)-3-[4-[3-[(3,4-dichlorophenyl)methoxy]anilino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-18-chloro-5-[2-chloro-4-(1-hydroxyethyl)phenoxy]-15-hydroxy-14-[[4-methyl-2-(methylamino)pentanoyl]amino]-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-8-carboxamide?

The IUPAC name of (11S)-N-[1-[3-[2-[(1R)-1-acetamido-2-(2-aminoethylamino)-2-oxoethyl]-4,6-dihydroxyphenyl]-4-hydroxyphenyl]-2-(methylamino)-2-oxoethyl]-11-(2-amino-2-oxoethyl)-4-[6-(azidomethyl)-3-[4-[3-[(3,4-dichlorophenyl)methoxy]anilino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-18-chloro-5-[2-chloro-4-(1-hydroxyethyl)phenoxy]-15-hydroxy-14-[[4-methyl-2-(methylamino)pentanoyl]amino]-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-8-carboxamide (CID 159205919) is (11S)-N-[1-[3-[2-[(1R)-1-acetamido-2-(2-aminoethylamino)-2-oxoethyl]-4,6-dihydroxyphenyl]-4-hydroxyphenyl]-2-(methylamino)-2-oxoethyl]-11-(2-amino-2-oxoethyl)-4-[6-(azidomethyl)-3-[4-[3-[(3,4-dichlorophenyl)methoxy]anilino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-18-chloro-5-[2-chloro-4-(1-hydroxyethyl)phenoxy]-15-hydroxy-14-[[4-methyl-2-(methylamino)pentanoyl]amino]-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-8-carboxamide.

What is the SMILES notation for (11S)-N-[1-[3-[2-[(1R)-1-acetamido-2-(2-aminoethylamino)-2-oxoethyl]-4,6-dihydroxyphenyl]-4-hydroxyphenyl]-2-(methylamino)-2-oxoethyl]-11-(2-amino-2-oxoethyl)-4-[6-(azidomethyl)-3-[4-[3-[(3,4-dichlorophenyl)methoxy]anilino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-18-chloro-5-[2-chloro-4-(1-hydroxyethyl)phenoxy]-15-hydroxy-14-[[4-methyl-2-(methylamino)pentanoyl]amino]-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-8-carboxamide?

The canonical SMILES for (11S)-N-[1-[3-[2-[(1R)-1-acetamido-2-(2-aminoethylamino)-2-oxoethyl]-4,6-dihydroxyphenyl]-4-hydroxyphenyl]-2-(methylamino)-2-oxoethyl]-11-(2-amino-2-oxoethyl)-4-[6-(azidomethyl)-3-[4-[3-[(3,4-dichlorophenyl)methoxy]anilino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-18-chloro-5-[2-chloro-4-(1-hydroxyethyl)phenoxy]-15-hydroxy-14-[[4-methyl-2-(methylamino)pentanoyl]amino]-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-8-carboxamide is CNC(=O)C(NC(=O)C1NC(=O)[C@H](CC(N)=O)NC(=O)C(NC(=O)C(CC(C)C)NC)C(O)c2ccc(c(Cl)c2)Oc2cc1cc(Oc1ccc(C(C)O)cc1Cl)c2OC1OC(CN=[N+]=[N-])C(O)C(O)C1OC1CC(C)(Nc2cccc(OCc3ccc(Cl)c(Cl)c3)c2)C(O)C(C)O1)c1ccc(O)c(-c2c(O)cc(O)cc2[C@@H](NC(C)=O)C(=O)NCCN)c1.

What is the InChIKey of (11S)-N-[1-[3-[2-[(1R)-1-acetamido-2-(2-aminoethylamino)-2-oxoethyl]-4,6-dihydroxyphenyl]-4-hydroxyphenyl]-2-(methylamino)-2-oxoethyl]-11-(2-amino-2-oxoethyl)-4-[6-(azidomethyl)-3-[4-[3-[(3,4-dichlorophenyl)methoxy]anilino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-18-chloro-5-[2-chloro-4-(1-hydroxyethyl)phenoxy]-15-hydroxy-14-[[4-methyl-2-(methylamino)pentanoyl]amino]-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-8-carboxamide?

The InChIKey is KPWOVOIGGRBFDS-LIENASFJSA-N. The full InChI is InChI=1S/C83H96Cl4N14O23/c1-36(2)22-54(91-7)76(112)99-69-70(108)43-15-19-59(53(87)26-43)121-61-28-44(67(97-77(113)55(32-63(89)107)96-81(69)117)80(116)98-66(78(114)92-8)42-13-17-56(105)48(24-42)65-49(30-46(104)31-57(65)106)68(95-39(5)103)79(115)93-21-20-88)27-60(120-58-18-14-41(37(3)102)25-52(58)86)73(61)124-82-74(72(110)71(109)62(122-82)34-94-101-90)123-64-33-83(6,75(111)38(4)119-64)100-45-10-9-11-47(29-45)118-35-40-12-16-50(84)51(85)23-40/h9-19,23-31,36-38,54-55,62,64,66-72,74-75,82,91,100,102,104-106,108-111H,20-22,32-35,88H2,1-8H3,(H2,89,107)(H,92,114)(H,93,115)(H,95,103)(H,96,117)(H,97,113)(H,98,116)(H,99,112)/t37?,38?,54?,55-,62?,64?,66?,67?,68+,69?,70?,71?,72?,74?,75?,82?,83?/m0/s1.

What are the key properties of (11S)-N-[1-[3-[2-[(1R)-1-acetamido-2-(2-aminoethylamino)-2-oxoethyl]-4,6-dihydroxyphenyl]-4-hydroxyphenyl]-2-(methylamino)-2-oxoethyl]-11-(2-amino-2-oxoethyl)-4-[6-(azidomethyl)-3-[4-[3-[(3,4-dichlorophenyl)methoxy]anilino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-18-chloro-5-[2-chloro-4-(1-hydroxyethyl)phenoxy]-15-hydroxy-14-[[4-methyl-2-(methylamino)pentanoyl]amino]-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-8-carboxamide?

(11S)-N-[1-[3-[2-[(1R)-1-acetamido-2-(2-aminoethylamino)-2-oxoethyl]-4,6-dihydroxyphenyl]-4-hydroxyphenyl]-2-(methylamino)-2-oxoethyl]-11-(2-amino-2-oxoethyl)-4-[6-(azidomethyl)-3-[4-[3-[(3,4-dichlorophenyl)methoxy]anilino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-18-chloro-5-[2-chloro-4-(1-hydroxyethyl)phenoxy]-15-hydroxy-14-[[4-methyl-2-(methylamino)pentanoyl]amino]-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-8-carboxamide has a molecular weight of 1799.57 g/mol, XLogP of 6.73, 31 rotatable bonds, 19 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (11S)-N-[1-[3-[2-[(1R)-1-acetamido-2-(2-aminoethylamino)-2-oxoethyl]-4,6-dihydroxyphenyl]-4-hydroxyphenyl]-2-(methylamino)-2-oxoethyl]-11-(2-amino-2-oxoethyl)-4-[6-(azidomethyl)-3-[4-[3-[(3,4-dichlorophenyl)methoxy]anilino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-18-chloro-5-[2-chloro-4-(1-hydroxyethyl)phenoxy]-15-hydroxy-14-[[4-methyl-2-(methylamino)pentanoyl]amino]-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-8-carboxamide is sourced from PubChem (CID 159205919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).