[(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]-2,3-dihydrochromen-4-ylidene]hydrazinyl]-4-oxobutan-2-yl]disulfanyl]propanoyl]amino]propanoate

C54H73ClN6O14S2 — CID 172921246

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]-2,3-dihydrochromen-4-ylidene]hydrazinyl]-4-oxobutan-2-yl]disulfanyl]propanoyl]amino]propanoate
SMILESCNC(=O)CCCOc1ccc2c(c1)OCC/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/C54H73ClN6O14S2/c1-31-14-12-15-42(70-11)54(68)29-41(73-51(67)57-54)32(2)49-53(6,75-49)43(28-47(65)61(9)38-25-34(24-31)26-40(69-10)48(38)55)74-50(66)33(3)60(8)46(64)20-23-76-77-52(4,5)30-45(63)59-58-37-19-22-72-39-27-35(17-18-36(37)39)71-21-13-16-44(62)56-7/h12,14-15,17-18,25-27,32-33,41-43,49,68H,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+,41+,42-,43+,49+,53+,54+/m1/s1
InChIKeyOQYMRUYQCPTNRK-RPOHCWMYSA-N
MW1129.79 g/mol
LogP6.66
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]-2,3-dihydrochromen-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]-2,3-dihydrochromen-4-ylidene]hydrazinyl]-4-oxobutan-2-yl]disulfanyl]propanoyl]amino]propanoate (PubChem CID 172921246) has the molecular formula C54H73ClN6O14S2 and a molecular weight of 1129.79 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]-2,3-dihydrochromen-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]-2,3-dihydrochromen-4-ylidene]hydrazinyl]-4-oxobutan-2-yl]disulfanyl]propanoyl]amino]propanoate
PubChem CID172921246
Molecular FormulaC54H73ClN6O14S2
Molecular Weight1129.79 g/mol
Exact Mass1128.43
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]-2,3-dihydrochromen-4-ylidene]hydrazinyl]-4-oxobutan-2-yl]disulfanyl]propanoyl]amino]propanoate
SMILESCNC(=O)CCCOc1ccc2c(c1)OCC/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/C54H73ClN6O14S2/c1-31-14-12-15-42(70-11)54(68)29-41(73-51(67)57-54)32(2)49-53(6,75-49)43(28-47(65)61(9)38-25-34(24-31)26-40(69-10)48(38)55)74-50(66)33(3)60(8)46(64)20-23-76-77-52(4,5)30-45(63)59-58-37-19-22-72-39-27-35(17-18-36(37)39)71-21-13-16-44(62)56-7/h12,14-15,17-18,25-27,32-33,41-43,49,68H,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+,41+,42-,43+,49+,53+,54+/m1/s1
InChIKeyOQYMRUYQCPTNRK-RPOHCWMYSA-N
XLogP6.66
TPSA245.49 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds18
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001129.79
LogP ≤ 56.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

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]-2,3-dihydrochromen-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]-2,3-dihydrochromen-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]-2,3-dihydrochromen-4-ylidene]hydrazinyl]-4-oxobutan-2-yl]disulfanyl]propanoyl]amino]propanoate (CID 172921246) 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]-2,3-dihydrochromen-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]-2,3-dihydrochromen-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]-2,3-dihydrochromen-4-ylidene]hydrazinyl]-4-oxobutan-2-yl]disulfanyl]propanoyl]amino]propanoate is CNC(=O)CCCOc1ccc2c(c1)OCC/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]-2,3-dihydrochromen-4-ylidene]hydrazinyl]-4-oxobutan-2-yl]disulfanyl]propanoyl]amino]propanoate?
The InChIKey is OQYMRUYQCPTNRK-RPOHCWMYSA-N. The full InChI is InChI=1S/C54H73ClN6O14S2/c1-31-14-12-15-42(70-11)54(68)29-41(73-51(67)57-54)32(2)49-53(6,75-49)43(28-47(65)61(9)38-25-34(24-31)26-40(69-10)48(38)55)74-50(66)33(3)60(8)46(64)20-23-76-77-52(4,5)30-45(63)59-58-37-19-22-72-39-27-35(17-18-36(37)39)71-21-13-16-44(62)56-7/h12,14-15,17-18,25-27,32-33,41-43,49,68H,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+,41+,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]-2,3-dihydrochromen-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]-2,3-dihydrochromen-4-ylidene]hydrazinyl]-4-oxobutan-2-yl]disulfanyl]propanoyl]amino]propanoate has a molecular weight of 1129.79 g/mol, XLogP of 6.66, 18 rotatable bonds, 4 hydrogen bond donors, and 17 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]-2,3-dihydrochromen-4-ylidene]hydrazinyl]-4-oxobutan-2-yl]disulfanyl]propanoyl]amino]propanoate is sourced from PubChem (CID 172921246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).