[(1S,2R,3S,5S,6S,16E,18E,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] (2S)-2-[methyl-[3-[[2-methyl-4-[(2E)-2-[7-[4-(methylamino)-4-oxobutoxy]-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene]hydrazinyl]-4-oxobutan-2-yl]disulfanyl]propanoyl]amino]propanoate

C54H73ClN6O15S3 — CID 172964682

IUPAC[(1S,2R,3S,5S,6S,16E,18E,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] (2S)-2-[methyl-[3-[[2-methyl-4-[(2E)-2-[7-[4-(methylamino)-4-oxobutoxy]-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene]hydrazinyl]-4-oxobutan-2-yl]disulfanyl]propanoyl]amino]propanoate
SMILESCNC(=O)CCCOc1ccc2c(c1)S(=O)(=O)CC/C2=N\NC(=O)CC(C)(C)SSCCC(=O)N(C)[C@@H](C)C(=O)O[C@H]1CC(=O)N(C)c2cc(cc(OC)c2Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)[C@@H]2O[C@@]12C
InChIInChI=1S/C54H73ClN6O15S3/c1-31-14-12-15-42(72-11)54(68)29-40(74-51(67)57-54)32(2)49-53(6,76-49)43(28-47(65)61(9)38-25-34(24-31)26-39(71-10)48(38)55)75-50(66)33(3)60(8)46(64)19-22-77-78-52(4,5)30-45(63)59-58-37-20-23-79(69,70)41-27-35(17-18-36(37)41)73-21-13-16-44(62)56-7/h12,14-15,17-18,25-27,32-33,40,42-43,49,68H,13,16,19-24,28-30H2,1-11H3,(H,56,62)(H,57,67)(H,59,63)/b15-12+,31-14+,58-37+/t32-,33+,40+,42-,43+,49+,53+,54+/m1/s1
InChIKeyOUDGBWMZCGVGSJ-ZIGOYDEZSA-N
MW1177.86 g/mol
LogP6.06
Rot. Bonds18

About [(1S,2R,3S,5S,6S,16E,18E,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] (2S)-2-[methyl-[3-[[2-methyl-4-[(2E)-2-[7-[4-(methylamino)-4-oxobutoxy]-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene]hydrazinyl]-4-oxobutan-2-yl]disulfanyl]propanoyl]amino]propanoate

[(1S,2R,3S,5S,6S,16E,18E,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] (2S)-2-[methyl-[3-[[2-methyl-4-[(2E)-2-[7-[4-(methylamino)-4-oxobutoxy]-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene]hydrazinyl]-4-oxobutan-2-yl]disulfanyl]propanoyl]amino]propanoate (PubChem CID 172964682) has the molecular formula C54H73ClN6O15S3 and a molecular weight of 1177.86 g/mol. Its IUPAC name is [(1S,2R,3S,5S,6S,16E,18E,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] (2S)-2-[methyl-[3-[[2-methyl-4-[(2E)-2-[7-[4-(methylamino)-4-oxobutoxy]-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene]hydrazinyl]-4-oxobutan-2-yl]disulfanyl]propanoyl]amino]propanoate.

Molecular Properties

Compound Name[(1S,2R,3S,5S,6S,16E,18E,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] (2S)-2-[methyl-[3-[[2-methyl-4-[(2E)-2-[7-[4-(methylamino)-4-oxobutoxy]-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene]hydrazinyl]-4-oxobutan-2-yl]disulfanyl]propanoyl]amino]propanoate
PubChem CID172964682
Molecular FormulaC54H73ClN6O15S3
Molecular Weight1177.86 g/mol
Exact Mass1176.40
IUPAC Name[(1S,2R,3S,5S,6S,16E,18E,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] (2S)-2-[methyl-[3-[[2-methyl-4-[(2E)-2-[7-[4-(methylamino)-4-oxobutoxy]-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene]hydrazinyl]-4-oxobutan-2-yl]disulfanyl]propanoyl]amino]propanoate
SMILESCNC(=O)CCCOc1ccc2c(c1)S(=O)(=O)CC/C2=N\NC(=O)CC(C)(C)SSCCC(=O)N(C)[C@@H](C)C(=O)O[C@H]1CC(=O)N(C)c2cc(cc(OC)c2Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)[C@@H]2O[C@@]12C
InChIInChI=1S/C54H73ClN6O15S3/c1-31-14-12-15-42(72-11)54(68)29-40(74-51(67)57-54)32(2)49-53(6,76-49)43(28-47(65)61(9)38-25-34(24-31)26-39(71-10)48(38)55)75-50(66)33(3)60(8)46(64)19-22-77-78-52(4,5)30-45(63)59-58-37-20-23-79(69,70)41-27-35(17-18-36(37)41)73-21-13-16-44(62)56-7/h12,14-15,17-18,25-27,32-33,40,42-43,49,68H,13,16,19-24,28-30H2,1-11H3,(H,56,62)(H,57,67)(H,59,63)/b15-12+,31-14+,58-37+/t32-,33+,40+,42-,43+,49+,53+,54+/m1/s1
InChIKeyOUDGBWMZCGVGSJ-ZIGOYDEZSA-N
XLogP6.06
TPSA270.40 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001177.86
LogP ≤ 56.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S,2R,3S,5S,6S,16E,18E,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] (2S)-2-[methyl-[3-[[2-methyl-4-[(2E)-2-[7-[4-(methylamino)-4-oxobutoxy]-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene]hydrazinyl]-4-oxobutan-2-yl]disulfanyl]propanoyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,5S,6S,16E,18E,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] (2S)-2-[methyl-[3-[[2-methyl-4-[(2E)-2-[7-[4-(methylamino)-4-oxobutoxy]-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene]hydrazinyl]-4-oxobutan-2-yl]disulfanyl]propanoyl]amino]propanoate?
The IUPAC name of [(1S,2R,3S,5S,6S,16E,18E,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] (2S)-2-[methyl-[3-[[2-methyl-4-[(2E)-2-[7-[4-(methylamino)-4-oxobutoxy]-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene]hydrazinyl]-4-oxobutan-2-yl]disulfanyl]propanoyl]amino]propanoate (CID 172964682) is [(1S,2R,3S,5S,6S,16E,18E,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] (2S)-2-[methyl-[3-[[2-methyl-4-[(2E)-2-[7-[4-(methylamino)-4-oxobutoxy]-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene]hydrazinyl]-4-oxobutan-2-yl]disulfanyl]propanoyl]amino]propanoate.
What is the SMILES notation for [(1S,2R,3S,5S,6S,16E,18E,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] (2S)-2-[methyl-[3-[[2-methyl-4-[(2E)-2-[7-[4-(methylamino)-4-oxobutoxy]-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene]hydrazinyl]-4-oxobutan-2-yl]disulfanyl]propanoyl]amino]propanoate?
The canonical SMILES for [(1S,2R,3S,5S,6S,16E,18E,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] (2S)-2-[methyl-[3-[[2-methyl-4-[(2E)-2-[7-[4-(methylamino)-4-oxobutoxy]-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene]hydrazinyl]-4-oxobutan-2-yl]disulfanyl]propanoyl]amino]propanoate is CNC(=O)CCCOc1ccc2c(c1)S(=O)(=O)CC/C2=N\NC(=O)CC(C)(C)SSCCC(=O)N(C)[C@@H](C)C(=O)O[C@H]1CC(=O)N(C)c2cc(cc(OC)c2Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)[C@@H]2O[C@@]12C.
What is the InChIKey of [(1S,2R,3S,5S,6S,16E,18E,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] (2S)-2-[methyl-[3-[[2-methyl-4-[(2E)-2-[7-[4-(methylamino)-4-oxobutoxy]-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene]hydrazinyl]-4-oxobutan-2-yl]disulfanyl]propanoyl]amino]propanoate?
The InChIKey is OUDGBWMZCGVGSJ-ZIGOYDEZSA-N. The full InChI is InChI=1S/C54H73ClN6O15S3/c1-31-14-12-15-42(72-11)54(68)29-40(74-51(67)57-54)32(2)49-53(6,76-49)43(28-47(65)61(9)38-25-34(24-31)26-39(71-10)48(38)55)75-50(66)33(3)60(8)46(64)19-22-77-78-52(4,5)30-45(63)59-58-37-20-23-79(69,70)41-27-35(17-18-36(37)41)73-21-13-16-44(62)56-7/h12,14-15,17-18,25-27,32-33,40,42-43,49,68H,13,16,19-24,28-30H2,1-11H3,(H,56,62)(H,57,67)(H,59,63)/b15-12+,31-14+,58-37+/t32-,33+,40+,42-,43+,49+,53+,54+/m1/s1.
What are the key properties of [(1S,2R,3S,5S,6S,16E,18E,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] (2S)-2-[methyl-[3-[[2-methyl-4-[(2E)-2-[7-[4-(methylamino)-4-oxobutoxy]-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene]hydrazinyl]-4-oxobutan-2-yl]disulfanyl]propanoyl]amino]propanoate?
[(1S,2R,3S,5S,6S,16E,18E,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] (2S)-2-[methyl-[3-[[2-methyl-4-[(2E)-2-[7-[4-(methylamino)-4-oxobutoxy]-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene]hydrazinyl]-4-oxobutan-2-yl]disulfanyl]propanoyl]amino]propanoate has a molecular weight of 1177.86 g/mol, XLogP of 6.06, 18 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,5S,6S,16E,18E,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] (2S)-2-[methyl-[3-[[2-methyl-4-[(2E)-2-[7-[4-(methylamino)-4-oxobutoxy]-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene]hydrazinyl]-4-oxobutan-2-yl]disulfanyl]propanoyl]amino]propanoate is sourced from PubChem (CID 172964682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).