(1S,2R,4R,5S,15E,17E,19R,20S)-10-chloro-5,20-dihydroxy-11,19-dimethoxy-2,4,8,15-tetramethyl-3,23-dioxa-8,21-diazatetracyclo[18.3.1.12,4.19,13]hexacosa-9,11,13(25),15,17-pentaene-7,22-dione

C28H37ClN2O8 — CID 145360516

IUPAC(1S,2R,4R,5S,15E,17E,19R,20S)-10-chloro-5,20-dihydroxy-11,19-dimethoxy-2,4,8,15-tetramethyl-3,23-dioxa-8,21-diazatetracyclo[18.3.1.12,4.19,13]hexacosa-9,11,13(25),15,17-pentaene-7,22-dione
SMILESCOc1cc2cc(c1Cl)N(C)C(=O)C[C@H](O)[C@@]1(C)C[C@@](C)(O1)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2
InChIInChI=1S/C28H37ClN2O8/c1-16-8-7-9-21(37-6)28(35)14-22(38-25(34)30-28)27(3)15-26(2,39-27)20(32)13-23(33)31(4)18-11-17(10-16)12-19(36-5)24(18)29/h7-9,11-12,20-22,32,35H,10,13-15H2,1-6H3,(H,30,34)/b9-7+,16-8+/t20-,21+,22-,26+,27+,28-/m0/s1
InChIKeyIPPHEMHIBMCZTN-FLPXWQCYSA-N
MW565.06 g/mol
LogP3.26
Rot. Bonds2

About (1S,2R,4R,5S,15E,17E,19R,20S)-10-chloro-5,20-dihydroxy-11,19-dimethoxy-2,4,8,15-tetramethyl-3,23-dioxa-8,21-diazatetracyclo[18.3.1.12,4.19,13]hexacosa-9,11,13(25),15,17-pentaene-7,22-dione

(1S,2R,4R,5S,15E,17E,19R,20S)-10-chloro-5,20-dihydroxy-11,19-dimethoxy-2,4,8,15-tetramethyl-3,23-dioxa-8,21-diazatetracyclo[18.3.1.12,4.19,13]hexacosa-9,11,13(25),15,17-pentaene-7,22-dione (PubChem CID 145360516) has the molecular formula C28H37ClN2O8 and a molecular weight of 565.06 g/mol. Its IUPAC name is (1S,2R,4R,5S,15E,17E,19R,20S)-10-chloro-5,20-dihydroxy-11,19-dimethoxy-2,4,8,15-tetramethyl-3,23-dioxa-8,21-diazatetracyclo[18.3.1.12,4.19,13]hexacosa-9,11,13(25),15,17-pentaene-7,22-dione.

Molecular Properties

Compound Name(1S,2R,4R,5S,15E,17E,19R,20S)-10-chloro-5,20-dihydroxy-11,19-dimethoxy-2,4,8,15-tetramethyl-3,23-dioxa-8,21-diazatetracyclo[18.3.1.12,4.19,13]hexacosa-9,11,13(25),15,17-pentaene-7,22-dione
PubChem CID145360516
Molecular FormulaC28H37ClN2O8
Molecular Weight565.06 g/mol
Exact Mass564.22
IUPAC Name(1S,2R,4R,5S,15E,17E,19R,20S)-10-chloro-5,20-dihydroxy-11,19-dimethoxy-2,4,8,15-tetramethyl-3,23-dioxa-8,21-diazatetracyclo[18.3.1.12,4.19,13]hexacosa-9,11,13(25),15,17-pentaene-7,22-dione
SMILESCOc1cc2cc(c1Cl)N(C)C(=O)C[C@H](O)[C@@]1(C)C[C@@](C)(O1)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2
InChIInChI=1S/C28H37ClN2O8/c1-16-8-7-9-21(37-6)28(35)14-22(38-25(34)30-28)27(3)15-26(2,39-27)20(32)13-23(33)31(4)18-11-17(10-16)12-19(36-5)24(18)29/h7-9,11-12,20-22,32,35H,10,13-15H2,1-6H3,(H,30,34)/b9-7+,16-8+/t20-,21+,22-,26+,27+,28-/m0/s1
InChIKeyIPPHEMHIBMCZTN-FLPXWQCYSA-N
XLogP3.26
TPSA126.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.06
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (1S,2R,4R,5S,15E,17E,19R,20S)-10-chloro-5,20-dihydroxy-11,19-dimethoxy-2,4,8,15-tetramethyl-3,23-dioxa-8,21-diazatetracyclo[18.3.1.12,4.19,13]hexacosa-9,11,13(25),15,17-pentaene-7,22-dione with MolForge

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Related Compounds

[(1S,2S,4R,5S,15E,17E,19R,20S)-10-chloro-20-hydroxy-11,19-dimethoxy-2,4,8,15-tetramethyl-7,22-dioxo-3,23-dioxa-8,21-diazatetracyclo[18.3.1.12,4.19,13]hexacosa-9,11,13(25),15,17-pentaen-5-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate
CID 163580727
(16E,18E)-11-chloro-6,21-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione
CID 5358230
[(1S,2R,4R,5S,15E,17E,19R,20S)-10-chloro-20-hydroxy-11,19-dimethoxy-2,4,8,15-tetramethyl-7,22-dioxo-3,23-dioxa-8,21-diazatetracyclo[18.3.1.12,4.19,13]hexacosa-9,11,13(25),15,17-pentaen-5-yl] (2S)-2-[methyl-(1,1,1-trifluoro-4-sulfanylbutan-2-yl)amino]propanoate
CID 134423800
(3E,5E,14E)-21-chloro-8,16-dihydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,14,20,22-hexaene-10,18-dione
CID 5373233
(1S,2S,3S,6S,7S,17E,19E,21R,22S)-6-amino-12-chloro-7,22-dihydroxy-13,21-dimethoxy-2,10,17-trimethyl-25-oxa-10,23-diazatetracyclo[20.3.1.111,15.03,6]heptacosa-11,13,15(27),17,19-pentaene-9,24-dione
CID 167077366
(1S,2R,5S,6S,16E,18E,20R,21S)-11-chloro-6,20,21-trihydroxy-12-methoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione
CID 139315415
(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-6,20,21-trihydroxy-12-methoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione
CID 163685714
11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione
CID 123991447
(1S,2R,3R,5R,15E,17E,19R,20S)-10-chloro-19,20-dihydroxy-11-methoxy-2,8,15,26-tetramethyl-4,23-dioxa-8,21-diazatetracyclo[18.3.1.13,5.19,13]hexacosa-9,11,13(25),15,17-pentaene-7,22-dione
CID 170440274
(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-6-[(2-methylpropan-2-yl)oxy]-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione
CID 89115833
[(1S,2R,3S,5S,6S,16Z,18Z,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] acetate
CID 131881312
[(5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-5,9,16-trimethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-(dimethylamino)acetate
CID 145163716

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,5S,15E,17E,19R,20S)-10-chloro-5,20-dihydroxy-11,19-dimethoxy-2,4,8,15-tetramethyl-3,23-dioxa-8,21-diazatetracyclo[18.3.1.12,4.19,13]hexacosa-9,11,13(25),15,17-pentaene-7,22-dione?
The IUPAC name of (1S,2R,4R,5S,15E,17E,19R,20S)-10-chloro-5,20-dihydroxy-11,19-dimethoxy-2,4,8,15-tetramethyl-3,23-dioxa-8,21-diazatetracyclo[18.3.1.12,4.19,13]hexacosa-9,11,13(25),15,17-pentaene-7,22-dione (CID 145360516) is (1S,2R,4R,5S,15E,17E,19R,20S)-10-chloro-5,20-dihydroxy-11,19-dimethoxy-2,4,8,15-tetramethyl-3,23-dioxa-8,21-diazatetracyclo[18.3.1.12,4.19,13]hexacosa-9,11,13(25),15,17-pentaene-7,22-dione.
What is the SMILES notation for (1S,2R,4R,5S,15E,17E,19R,20S)-10-chloro-5,20-dihydroxy-11,19-dimethoxy-2,4,8,15-tetramethyl-3,23-dioxa-8,21-diazatetracyclo[18.3.1.12,4.19,13]hexacosa-9,11,13(25),15,17-pentaene-7,22-dione?
The canonical SMILES for (1S,2R,4R,5S,15E,17E,19R,20S)-10-chloro-5,20-dihydroxy-11,19-dimethoxy-2,4,8,15-tetramethyl-3,23-dioxa-8,21-diazatetracyclo[18.3.1.12,4.19,13]hexacosa-9,11,13(25),15,17-pentaene-7,22-dione is COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](O)[C@@]1(C)C[C@@](C)(O1)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2.
What is the InChIKey of (1S,2R,4R,5S,15E,17E,19R,20S)-10-chloro-5,20-dihydroxy-11,19-dimethoxy-2,4,8,15-tetramethyl-3,23-dioxa-8,21-diazatetracyclo[18.3.1.12,4.19,13]hexacosa-9,11,13(25),15,17-pentaene-7,22-dione?
The InChIKey is IPPHEMHIBMCZTN-FLPXWQCYSA-N. The full InChI is InChI=1S/C28H37ClN2O8/c1-16-8-7-9-21(37-6)28(35)14-22(38-25(34)30-28)27(3)15-26(2,39-27)20(32)13-23(33)31(4)18-11-17(10-16)12-19(36-5)24(18)29/h7-9,11-12,20-22,32,35H,10,13-15H2,1-6H3,(H,30,34)/b9-7+,16-8+/t20-,21+,22-,26+,27+,28-/m0/s1.
What are the key properties of (1S,2R,4R,5S,15E,17E,19R,20S)-10-chloro-5,20-dihydroxy-11,19-dimethoxy-2,4,8,15-tetramethyl-3,23-dioxa-8,21-diazatetracyclo[18.3.1.12,4.19,13]hexacosa-9,11,13(25),15,17-pentaene-7,22-dione?
(1S,2R,4R,5S,15E,17E,19R,20S)-10-chloro-5,20-dihydroxy-11,19-dimethoxy-2,4,8,15-tetramethyl-3,23-dioxa-8,21-diazatetracyclo[18.3.1.12,4.19,13]hexacosa-9,11,13(25),15,17-pentaene-7,22-dione has a molecular weight of 565.06 g/mol, XLogP of 3.26, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,5S,15E,17E,19R,20S)-10-chloro-5,20-dihydroxy-11,19-dimethoxy-2,4,8,15-tetramethyl-3,23-dioxa-8,21-diazatetracyclo[18.3.1.12,4.19,13]hexacosa-9,11,13(25),15,17-pentaene-7,22-dione is sourced from PubChem (CID 145360516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).