[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[(8-aminoquinoline-5-carbonyl)-methylamino]propanoate;ethane

About [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[(8-aminoquinoline-5-carbonyl)-methylamino]propanoate;ethane

[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[(8-aminoquinoline-5-carbonyl)-methylamino]propanoate;ethane (PubChem CID 158281688) has the molecular formula C45H57ClN4O10 and a molecular weight of 849.42 g/mol. Its IUPAC name is [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[(8-aminoquinoline-5-carbonyl)-methylamino]propanoate;ethane.

Molecular Properties

Compound Name	[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[(8-aminoquinoline-5-carbonyl)-methylamino]propanoate;ethane
PubChem CID	158281688
Molecular Formula	C45H57ClN4O10
Molecular Weight	849.42 g/mol
Exact Mass	848.38
IUPAC Name	[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[(8-aminoquinoline-5-carbonyl)-methylamino]propanoate;ethane
SMILES	CC.COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)c1ccc(N)c3ncccc13)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(CC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2
InChI	InChI=1S/C43H51ClN4O10.C2H6/c1-23-11-9-13-33(55-8)43(53)21-32(56-36(50)22-43)24(2)39-42(4,58-39)34(20-35(49)48(6)30-18-26(17-23)19-31(54-7)37(30)44)57-41(52)25(3)47(5)40(51)28-14-15-29(45)38-27(28)12-10-16-46-38;1-2/h9-16,18-19,24-25,32-34,39,53H,17,20-22,45H2,1-8H3;1-2H3/b13-9+,23-11+;/t24-,25+,32+,33-,34+,39+,42+,43-;/m1./s1
InChIKey	GKHGMBZGNAXBLX-VFHHFDFBSA-N
XLogP	6.23
TPSA	183.35 Å²
H-Bond Donors	2
H-Bond Acceptors	12
Rotatable Bonds	6
Heavy Atoms	60
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	849.42
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[(8-aminoquinoline-5-carbonyl)-methylamino]propanoate;ethane?

The IUPAC name of [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[(8-aminoquinoline-5-carbonyl)-methylamino]propanoate;ethane (CID 158281688) is [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[(8-aminoquinoline-5-carbonyl)-methylamino]propanoate;ethane.

What is the SMILES notation for [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[(8-aminoquinoline-5-carbonyl)-methylamino]propanoate;ethane?

The canonical SMILES for [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[(8-aminoquinoline-5-carbonyl)-methylamino]propanoate;ethane is CC.COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)c1ccc(N)c3ncccc13)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(CC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2.

What is the InChIKey of [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[(8-aminoquinoline-5-carbonyl)-methylamino]propanoate;ethane?

The InChIKey is GKHGMBZGNAXBLX-VFHHFDFBSA-N. The full InChI is InChI=1S/C43H51ClN4O10.C2H6/c1-23-11-9-13-33(55-8)43(53)21-32(56-36(50)22-43)24(2)39-42(4,58-39)34(20-35(49)48(6)30-18-26(17-23)19-31(54-7)37(30)44)57-41(52)25(3)47(5)40(51)28-14-15-29(45)38-27(28)12-10-16-46-38;1-2/h9-16,18-19,24-25,32-34,39,53H,17,20-22,45H2,1-8H3;1-2H3/b13-9+,23-11+;/t24-,25+,32+,33-,34+,39+,42+,43-;/m1./s1.

What are the key properties of [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[(8-aminoquinoline-5-carbonyl)-methylamino]propanoate;ethane?

Where does this data come from?

All data for [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[(8-aminoquinoline-5-carbonyl)-methylamino]propanoate;ethane is sourced from PubChem (CID 158281688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).