[(1S,2R,3S,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-[6-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]-3,4-dihydro-2H-naphthalen-1-ylidene]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]propanoyl-methylamino]propanoate

C61H81ClN6O18S2 — CID 155654309

IUPAC[(1S,2R,3S,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-[6-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]-3,4-dihydro-2H-naphthalen-1-ylidene]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]propanoyl-methylamino]propanoate
SMILESCOc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSSC(C)(C)CC(=O)N/N=C1\CCCc3cc(OCCOCCOCCC(=O)ON4C(=O)CCC4=O)ccc31)C1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2
InChIInChI=1S/C61H81ClN6O18S2/c1-36-13-11-16-47(79-10)61(77)34-46(83-58(76)63-61)37(2)56-60(6,85-56)48(33-53(73)67(8)44-30-39(29-36)31-45(78-9)55(44)62)84-57(75)38(3)66(7)50(70)22-28-87-88-59(4,5)35-49(69)65-64-43-15-12-14-40-32-41(17-18-42(40)43)82-27-26-81-25-24-80-23-21-54(74)86-68-51(71)19-20-52(68)72/h11,13,16-18,30-32,37-38,46-48,56,77H,12,14-15,19-29,33-35H2,1-10H3,(H,63,76)(H,65,69)/b16-11+,36-13+,64-43+/t37-,38+,46+,47-,48+,56+,60?,61+/m1/s1
InChIKeyOAPBCRYOUAUYRF-CRGZRSFISA-N
MW1285.93 g/mol
LogP6.72
Rot. Bonds24

About [(1S,2R,3S,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-[6-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]-3,4-dihydro-2H-naphthalen-1-ylidene]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]propanoyl-methylamino]propanoate

[(1S,2R,3S,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-[6-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]-3,4-dihydro-2H-naphthalen-1-ylidene]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]propanoyl-methylamino]propanoate (PubChem CID 155654309) has the molecular formula C61H81ClN6O18S2 and a molecular weight of 1285.93 g/mol. Its IUPAC name is [(1S,2R,3S,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-[6-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]-3,4-dihydro-2H-naphthalen-1-ylidene]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]propanoyl-methylamino]propanoate.

Molecular Properties

Compound Name[(1S,2R,3S,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-[6-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]-3,4-dihydro-2H-naphthalen-1-ylidene]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]propanoyl-methylamino]propanoate
PubChem CID155654309
Molecular FormulaC61H81ClN6O18S2
Molecular Weight1285.93 g/mol
Exact Mass1284.47
IUPAC Name[(1S,2R,3S,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-[6-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]-3,4-dihydro-2H-naphthalen-1-ylidene]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]propanoyl-methylamino]propanoate
SMILESCOc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSSC(C)(C)CC(=O)N/N=C1\CCCc3cc(OCCOCCOCCC(=O)ON4C(=O)CCC4=O)ccc31)C1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2
InChIInChI=1S/C61H81ClN6O18S2/c1-36-13-11-16-47(79-10)61(77)34-46(83-58(76)63-61)37(2)56-60(6,85-56)48(33-53(73)67(8)44-30-39(29-36)31-45(78-9)55(44)62)84-57(75)38(3)66(7)50(70)22-28-87-88-59(4,5)35-49(69)65-64-43-15-12-14-40-32-41(17-18-42(40)43)82-27-26-81-25-24-80-23-21-54(74)86-68-51(71)19-20-52(68)72/h11,13,16-18,30-32,37-38,46-48,56,77H,12,14-15,19-29,33-35H2,1-10H3,(H,63,76)(H,65,69)/b16-11+,36-13+,64-43+/t37-,38+,46+,47-,48+,56+,60?,61+/m1/s1
InChIKeyOAPBCRYOUAUYRF-CRGZRSFISA-N
XLogP6.72
TPSA289.30 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds24
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001285.93
LogP ≤ 56.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

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': 'phthalimide', 'substructure': 'N/A'}

Analyze [(1S,2R,3S,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-[6-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]-3,4-dihydro-2H-naphthalen-1-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,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-[6-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]-3,4-dihydro-2H-naphthalen-1-ylidene]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]propanoyl-methylamino]propanoate?
The IUPAC name of [(1S,2R,3S,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-[6-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]-3,4-dihydro-2H-naphthalen-1-ylidene]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]propanoyl-methylamino]propanoate (CID 155654309) is [(1S,2R,3S,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-[6-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]-3,4-dihydro-2H-naphthalen-1-ylidene]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]propanoyl-methylamino]propanoate.
What is the SMILES notation for [(1S,2R,3S,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-[6-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]-3,4-dihydro-2H-naphthalen-1-ylidene]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]propanoyl-methylamino]propanoate?
The canonical SMILES for [(1S,2R,3S,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-[6-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]-3,4-dihydro-2H-naphthalen-1-ylidene]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]propanoyl-methylamino]propanoate is COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSSC(C)(C)CC(=O)N/N=C1\CCCc3cc(OCCOCCOCCC(=O)ON4C(=O)CCC4=O)ccc31)C1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2.
What is the InChIKey of [(1S,2R,3S,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-[6-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]-3,4-dihydro-2H-naphthalen-1-ylidene]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]propanoyl-methylamino]propanoate?
The InChIKey is OAPBCRYOUAUYRF-CRGZRSFISA-N. The full InChI is InChI=1S/C61H81ClN6O18S2/c1-36-13-11-16-47(79-10)61(77)34-46(83-58(76)63-61)37(2)56-60(6,85-56)48(33-53(73)67(8)44-30-39(29-36)31-45(78-9)55(44)62)84-57(75)38(3)66(7)50(70)22-28-87-88-59(4,5)35-49(69)65-64-43-15-12-14-40-32-41(17-18-42(40)43)82-27-26-81-25-24-80-23-21-54(74)86-68-51(71)19-20-52(68)72/h11,13,16-18,30-32,37-38,46-48,56,77H,12,14-15,19-29,33-35H2,1-10H3,(H,63,76)(H,65,69)/b16-11+,36-13+,64-43+/t37-,38+,46+,47-,48+,56+,60?,61+/m1/s1.
What are the key properties of [(1S,2R,3S,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-[6-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]-3,4-dihydro-2H-naphthalen-1-ylidene]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]propanoyl-methylamino]propanoate?
[(1S,2R,3S,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-[6-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]-3,4-dihydro-2H-naphthalen-1-ylidene]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]propanoyl-methylamino]propanoate has a molecular weight of 1285.93 g/mol, XLogP of 6.72, 24 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,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-[6-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]-3,4-dihydro-2H-naphthalen-1-ylidene]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]propanoyl-methylamino]propanoate is sourced from PubChem (CID 155654309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).