(2,5-dihydroxypyrrol-1-yl) 4-[4-[N-[[3-[2-[(2S,5E,9R)-2-[3-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-9-hydroxy-12-methoxycarbonylimino-11-oxo-13-bicyclo[7.3.1]trideca-1(13),5-dien-3,7-diynyl]ethyldisulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoate

C77H99IN6O28S3 — CID 123147238

IUPAC(2,5-dihydroxypyrrol-1-yl) 4-[4-[N-[[3-[2-[(2S,5E,9R)-2-[3-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-9-hydroxy-12-methoxycarbonylimino-11-oxo-13-bicyclo[7.3.1]trideca-1(13),5-dien-3,7-diynyl]ethyldisulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoate
SMILESCCN(C(C)=O)C1COC(OC2C(O[C@H]3C#C/C=C\C#C[C@]4(O)CC(=O)C(=NC(=O)OC)C3=C4CCSSC(C)(C)CC(=O)NN=C(C)c3ccc(OCCCC(=O)On4c(O)ccc4O)cc3)OC(C)C(NOC3CC(O)C(SC(=O)c4c(C)c(I)c(OC5OC(C)C(O)C(OC)C5O)c(OC)c4OC)C(C)O3)C2O)CC1OC
InChIInChI=1S/C77H99IN6O28S3/c1-15-83(43(7)85)47-37-104-56(34-51(47)98-10)109-69-64(93)61(82-111-57-33-48(86)71(42(6)105-57)114-72(95)58-38(2)60(78)67(70(101-13)66(58)99-11)110-73-65(94)68(100-12)63(92)41(5)107-73)40(4)106-74(69)108-50-21-18-16-17-19-30-77(97)35-49(87)62(79-75(96)102-14)59(50)46(77)29-32-113-115-76(8,9)36-52(88)81-80-39(3)44-23-25-45(26-24-44)103-31-20-22-55(91)112-84-53(89)27-28-54(84)90/h16-17,23-28,40-42,47-48,50-51,56-57,61,63-65,68-69,71,73-74,82,86,89-90,92-94,97H,15,20,22,29,31-37H2,1-14H3,(H,81,88)/b17-16-,79-62?,80-39?/t40?,41?,42?,47?,48?,50-,51?,56?,57?,61?,63?,64?,65?,68?,69?,71?,73?,74?,77-/m0/s1
InChIKeyWQDMTJVLALLTJA-WVWXMICGSA-N
MW1779.76 g/mol
LogP5.27
Rot. Bonds32

About (2,5-dihydroxypyrrol-1-yl) 4-[4-[N-[[3-[2-[(2S,5E,9R)-2-[3-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-9-hydroxy-12-methoxycarbonylimino-11-oxo-13-bicyclo[7.3.1]trideca-1(13),5-dien-3,7-diynyl]ethyldisulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoate

(2,5-dihydroxypyrrol-1-yl) 4-[4-[N-[[3-[2-[(2S,5E,9R)-2-[3-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-9-hydroxy-12-methoxycarbonylimino-11-oxo-13-bicyclo[7.3.1]trideca-1(13),5-dien-3,7-diynyl]ethyldisulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoate (PubChem CID 123147238) has the molecular formula C77H99IN6O28S3 and a molecular weight of 1779.76 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 4-[4-[N-[[3-[2-[(2S,5E,9R)-2-[3-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-9-hydroxy-12-methoxycarbonylimino-11-oxo-13-bicyclo[7.3.1]trideca-1(13),5-dien-3,7-diynyl]ethyldisulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 4-[4-[N-[[3-[2-[(2S,5E,9R)-2-[3-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-9-hydroxy-12-methoxycarbonylimino-11-oxo-13-bicyclo[7.3.1]trideca-1(13),5-dien-3,7-diynyl]ethyldisulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoate
PubChem CID123147238
Molecular FormulaC77H99IN6O28S3
Molecular Weight1779.76 g/mol
Exact Mass1778.47
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 4-[4-[N-[[3-[2-[(2S,5E,9R)-2-[3-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-9-hydroxy-12-methoxycarbonylimino-11-oxo-13-bicyclo[7.3.1]trideca-1(13),5-dien-3,7-diynyl]ethyldisulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoate
SMILESCCN(C(C)=O)C1COC(OC2C(O[C@H]3C#C/C=C\C#C[C@]4(O)CC(=O)C(=NC(=O)OC)C3=C4CCSSC(C)(C)CC(=O)NN=C(C)c3ccc(OCCCC(=O)On4c(O)ccc4O)cc3)OC(C)C(NOC3CC(O)C(SC(=O)c4c(C)c(I)c(OC5OC(C)C(O)C(OC)C5O)c(OC)c4OC)C(C)O3)C2O)CC1OC
InChIInChI=1S/C77H99IN6O28S3/c1-15-83(43(7)85)47-37-104-56(34-51(47)98-10)109-69-64(93)61(82-111-57-33-48(86)71(42(6)105-57)114-72(95)58-38(2)60(78)67(70(101-13)66(58)99-11)110-73-65(94)68(100-12)63(92)41(5)107-73)40(4)106-74(69)108-50-21-18-16-17-19-30-77(97)35-49(87)62(79-75(96)102-14)59(50)46(77)29-32-113-115-76(8,9)36-52(88)81-80-39(3)44-23-25-45(26-24-44)103-31-20-22-55(91)112-84-53(89)27-28-54(84)90/h16-17,23-28,40-42,47-48,50-51,56-57,61,63-65,68-69,71,73-74,82,86,89-90,92-94,97H,15,20,22,29,31-37H2,1-14H3,(H,81,88)/b17-16-,79-62?,80-39?/t40?,41?,42?,47?,48?,50-,51?,56?,57?,61?,63?,64?,65?,68?,69?,71?,73?,74?,77-/m0/s1
InChIKeyWQDMTJVLALLTJA-WVWXMICGSA-N
XLogP5.27
TPSA439.43 Ų
H-Bond Donors9
H-Bond Acceptors34
Rotatable Bonds32
Heavy Atoms115
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001779.76
LogP ≤ 55.27
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', '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': 'iodine', 'substructure': 'N/A'}

Analyze (2,5-dihydroxypyrrol-1-yl) 4-[4-[N-[[3-[2-[(2S,5E,9R)-2-[3-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-9-hydroxy-12-methoxycarbonylimino-11-oxo-13-bicyclo[7.3.1]trideca-1(13),5-dien-3,7-diynyl]ethyldisulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[4-[N-[[3-[2-[(2S,5E,9R)-2-[3-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-9-hydroxy-12-methoxycarbonylimino-11-oxo-13-bicyclo[7.3.1]trideca-1(13),5-dien-3,7-diynyl]ethyldisulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[4-[N-[[3-[2-[(2S,5E,9R)-2-[3-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-9-hydroxy-12-methoxycarbonylimino-11-oxo-13-bicyclo[7.3.1]trideca-1(13),5-dien-3,7-diynyl]ethyldisulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoate (CID 123147238) is (2,5-dihydroxypyrrol-1-yl) 4-[4-[N-[[3-[2-[(2S,5E,9R)-2-[3-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-9-hydroxy-12-methoxycarbonylimino-11-oxo-13-bicyclo[7.3.1]trideca-1(13),5-dien-3,7-diynyl]ethyldisulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 4-[4-[N-[[3-[2-[(2S,5E,9R)-2-[3-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-9-hydroxy-12-methoxycarbonylimino-11-oxo-13-bicyclo[7.3.1]trideca-1(13),5-dien-3,7-diynyl]ethyldisulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 4-[4-[N-[[3-[2-[(2S,5E,9R)-2-[3-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-9-hydroxy-12-methoxycarbonylimino-11-oxo-13-bicyclo[7.3.1]trideca-1(13),5-dien-3,7-diynyl]ethyldisulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoate is CCN(C(C)=O)C1COC(OC2C(O[C@H]3C#C/C=C\C#C[C@]4(O)CC(=O)C(=NC(=O)OC)C3=C4CCSSC(C)(C)CC(=O)NN=C(C)c3ccc(OCCCC(=O)On4c(O)ccc4O)cc3)OC(C)C(NOC3CC(O)C(SC(=O)c4c(C)c(I)c(OC5OC(C)C(O)C(OC)C5O)c(OC)c4OC)C(C)O3)C2O)CC1OC.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 4-[4-[N-[[3-[2-[(2S,5E,9R)-2-[3-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-9-hydroxy-12-methoxycarbonylimino-11-oxo-13-bicyclo[7.3.1]trideca-1(13),5-dien-3,7-diynyl]ethyldisulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoate?
The InChIKey is WQDMTJVLALLTJA-WVWXMICGSA-N. The full InChI is InChI=1S/C77H99IN6O28S3/c1-15-83(43(7)85)47-37-104-56(34-51(47)98-10)109-69-64(93)61(82-111-57-33-48(86)71(42(6)105-57)114-72(95)58-38(2)60(78)67(70(101-13)66(58)99-11)110-73-65(94)68(100-12)63(92)41(5)107-73)40(4)106-74(69)108-50-21-18-16-17-19-30-77(97)35-49(87)62(79-75(96)102-14)59(50)46(77)29-32-113-115-76(8,9)36-52(88)81-80-39(3)44-23-25-45(26-24-44)103-31-20-22-55(91)112-84-53(89)27-28-54(84)90/h16-17,23-28,40-42,47-48,50-51,56-57,61,63-65,68-69,71,73-74,82,86,89-90,92-94,97H,15,20,22,29,31-37H2,1-14H3,(H,81,88)/b17-16-,79-62?,80-39?/t40?,41?,42?,47?,48?,50-,51?,56?,57?,61?,63?,64?,65?,68?,69?,71?,73?,74?,77-/m0/s1.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 4-[4-[N-[[3-[2-[(2S,5E,9R)-2-[3-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-9-hydroxy-12-methoxycarbonylimino-11-oxo-13-bicyclo[7.3.1]trideca-1(13),5-dien-3,7-diynyl]ethyldisulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoate?
(2,5-dihydroxypyrrol-1-yl) 4-[4-[N-[[3-[2-[(2S,5E,9R)-2-[3-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-9-hydroxy-12-methoxycarbonylimino-11-oxo-13-bicyclo[7.3.1]trideca-1(13),5-dien-3,7-diynyl]ethyldisulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoate has a molecular weight of 1779.76 g/mol, XLogP of 5.27, 32 rotatable bonds, 9 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 4-[4-[N-[[3-[2-[(2S,5E,9R)-2-[3-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-9-hydroxy-12-methoxycarbonylimino-11-oxo-13-bicyclo[7.3.1]trideca-1(13),5-dien-3,7-diynyl]ethyldisulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoate is sourced from PubChem (CID 123147238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).