[(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-[3-[[4-[(2E)-2-[5-hydroxy-7-[4-(methylamino)-4-oxobutoxy]-2,3-dihydrochromen-4-ylidene]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]propanoyl-methylamino]propanoate

C54H73ClN6O15S2 — CID 172921247

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-[3-[[4-[(2E)-2-[5-hydroxy-7-[4-(methylamino)-4-oxobutoxy]-2,3-dihydrochromen-4-ylidene]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]propanoyl-methylamino]propanoate
SMILESCNC(=O)CCCOc1cc(O)c2c(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/C54H73ClN6O15S2/c1-30-14-12-15-41(71-11)54(69)28-40(74-51(68)57-54)31(2)49-53(6,76-49)42(27-46(66)61(9)36-23-33(22-30)24-39(70-10)48(36)55)75-50(67)32(3)60(8)45(65)18-21-77-78-52(4,5)29-44(64)59-58-35-17-20-73-38-26-34(25-37(62)47(35)38)72-19-13-16-43(63)56-7/h12,14-15,23-26,31-32,40-42,49,62,69H,13,16-22,27-29H2,1-11H3,(H,56,63)(H,57,68)(H,59,64)/b15-12+,30-14+,58-35+/t31-,32+,40+,41-,42+,49+,53+,54+/m1/s1
InChIKeyGCDOTPKDVLCFLI-CCONLOGUSA-N
MW1145.79 g/mol
LogP6.37
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-[3-[[4-[(2E)-2-[5-hydroxy-7-[4-(methylamino)-4-oxobutoxy]-2,3-dihydrochromen-4-ylidene]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]propanoyl-methylamino]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-[3-[[4-[(2E)-2-[5-hydroxy-7-[4-(methylamino)-4-oxobutoxy]-2,3-dihydrochromen-4-ylidene]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]propanoyl-methylamino]propanoate (PubChem CID 172921247) has the molecular formula C54H73ClN6O15S2 and a molecular weight of 1145.79 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-[3-[[4-[(2E)-2-[5-hydroxy-7-[4-(methylamino)-4-oxobutoxy]-2,3-dihydrochromen-4-ylidene]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]propanoyl-methylamino]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-[3-[[4-[(2E)-2-[5-hydroxy-7-[4-(methylamino)-4-oxobutoxy]-2,3-dihydrochromen-4-ylidene]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]propanoyl-methylamino]propanoate
PubChem CID172921247
Molecular FormulaC54H73ClN6O15S2
Molecular Weight1145.79 g/mol
Exact Mass1144.43
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-[3-[[4-[(2E)-2-[5-hydroxy-7-[4-(methylamino)-4-oxobutoxy]-2,3-dihydrochromen-4-ylidene]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]propanoyl-methylamino]propanoate
SMILESCNC(=O)CCCOc1cc(O)c2c(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/C54H73ClN6O15S2/c1-30-14-12-15-41(71-11)54(69)28-40(74-51(68)57-54)31(2)49-53(6,76-49)42(27-46(66)61(9)36-23-33(22-30)24-39(70-10)48(36)55)75-50(67)32(3)60(8)45(65)18-21-77-78-52(4,5)29-44(64)59-58-35-17-20-73-38-26-34(25-37(62)47(35)38)72-19-13-16-43(63)56-7/h12,14-15,23-26,31-32,40-42,49,62,69H,13,16-22,27-29H2,1-11H3,(H,56,63)(H,57,68)(H,59,64)/b15-12+,30-14+,58-35+/t31-,32+,40+,41-,42+,49+,53+,54+/m1/s1
InChIKeyGCDOTPKDVLCFLI-CCONLOGUSA-N
XLogP6.37
TPSA265.72 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001145.79
LogP ≤ 56.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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'}

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-[3-[[4-[(2E)-2-[5-hydroxy-7-[4-(methylamino)-4-oxobutoxy]-2,3-dihydrochromen-4-ylidene]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]propanoyl-methylamino]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-[3-[[4-[(2E)-2-[5-hydroxy-7-[4-(methylamino)-4-oxobutoxy]-2,3-dihydrochromen-4-ylidene]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]propanoyl-methylamino]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-[3-[[4-[(2E)-2-[5-hydroxy-7-[4-(methylamino)-4-oxobutoxy]-2,3-dihydrochromen-4-ylidene]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]propanoyl-methylamino]propanoate (CID 172921247) 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-[3-[[4-[(2E)-2-[5-hydroxy-7-[4-(methylamino)-4-oxobutoxy]-2,3-dihydrochromen-4-ylidene]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]propanoyl-methylamino]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-[3-[[4-[(2E)-2-[5-hydroxy-7-[4-(methylamino)-4-oxobutoxy]-2,3-dihydrochromen-4-ylidene]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]propanoyl-methylamino]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-[3-[[4-[(2E)-2-[5-hydroxy-7-[4-(methylamino)-4-oxobutoxy]-2,3-dihydrochromen-4-ylidene]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]propanoyl-methylamino]propanoate is CNC(=O)CCCOc1cc(O)c2c(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-[3-[[4-[(2E)-2-[5-hydroxy-7-[4-(methylamino)-4-oxobutoxy]-2,3-dihydrochromen-4-ylidene]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]propanoyl-methylamino]propanoate?
The InChIKey is GCDOTPKDVLCFLI-CCONLOGUSA-N. The full InChI is InChI=1S/C54H73ClN6O15S2/c1-30-14-12-15-41(71-11)54(69)28-40(74-51(68)57-54)31(2)49-53(6,76-49)42(27-46(66)61(9)36-23-33(22-30)24-39(70-10)48(36)55)75-50(67)32(3)60(8)45(65)18-21-77-78-52(4,5)29-44(64)59-58-35-17-20-73-38-26-34(25-37(62)47(35)38)72-19-13-16-43(63)56-7/h12,14-15,23-26,31-32,40-42,49,62,69H,13,16-22,27-29H2,1-11H3,(H,56,63)(H,57,68)(H,59,64)/b15-12+,30-14+,58-35+/t31-,32+,40+,41-,42+,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-[3-[[4-[(2E)-2-[5-hydroxy-7-[4-(methylamino)-4-oxobutoxy]-2,3-dihydrochromen-4-ylidene]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]propanoyl-methylamino]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-[3-[[4-[(2E)-2-[5-hydroxy-7-[4-(methylamino)-4-oxobutoxy]-2,3-dihydrochromen-4-ylidene]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]propanoyl-methylamino]propanoate has a molecular weight of 1145.79 g/mol, XLogP of 6.37, 18 rotatable bonds, 5 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-[3-[[4-[(2E)-2-[5-hydroxy-7-[4-(methylamino)-4-oxobutoxy]-2,3-dihydrochromen-4-ylidene]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]propanoyl-methylamino]propanoate is sourced from PubChem (CID 172921247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).