1-[4-[[(2E)-2-[(6S)-2-[(Z,1S)-1-[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-3-[4-methoxy-5-(propan-2-ylamino)oxan-2-yl]oxy-6-methyloxan-2-yl]oxyoct-4-en-2,6-diynyl]-6-hydroxy-3-(methoxycarbonylamino)-6-methyl-4-oxocyclohex-2-en-1-ylidene]ethyl]disulfanyl]-4-methylpentanoyl]piperidine-4-carboxylic acid

C69H99IN4O24S3 — CID 118932053

IUPAC1-[4-[[(2E)-2-[(6S)-2-[(Z,1S)-1-[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-3-[4-methoxy-5-(propan-2-ylamino)oxan-2-yl]oxy-6-methyloxan-2-yl]oxyoct-4-en-2,6-diynyl]-6-hydroxy-3-(methoxycarbonylamino)-6-methyl-4-oxocyclohex-2-en-1-ylidene]ethyl]disulfanyl]-4-methylpentanoyl]piperidine-4-carboxylic acid
SMILESCC#C/C=C\C#C[C@H](OC1OC(C)C(NOC2CC(O)C(SC(=O)c3c(C)c(I)c(OC4OC(C)C(O)C(OC)C4O)c(OC)c3OC)C(C)O2)C(O)C1OC1CC(OC)C(NC(C)C)CO1)C1=C(NC(=O)OC)C(=O)C[C@](C)(O)/C1=C/CSSC(C)(C)CCC(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C69H99IN4O24S3/c1-16-17-18-19-20-21-44(50-40(69(10,85)32-43(76)53(50)72-67(84)90-15)25-29-99-101-68(8,9)26-22-46(77)74-27-23-39(24-28-74)63(81)82)95-66-60(96-47-31-45(86-11)41(33-91-47)71-34(2)3)55(79)52(36(5)93-66)73-98-48-30-42(75)62(38(7)92-48)100-64(83)49-35(4)51(70)58(61(89-14)57(49)87-12)97-65-56(80)59(88-13)54(78)37(6)94-65/h18-19,25,34,36-39,41-42,44-45,47-48,52,54-56,59-60,62,65-66,71,73,75,78-80,85H,22-24,26-33H2,1-15H3,(H,72,84)(H,81,82)/b19-18-,40-25+/t36?,37?,38?,41?,42?,44-,45?,47?,48?,52?,54?,55?,56?,59?,60?,62?,65?,66?,69-/m0/s1
InChIKeyXKGBQWWTGBDLDF-MGGBUHSVSA-N
MW1591.66 g/mol
LogP5.22
Rot. Bonds27

About 1-[4-[[(2E)-2-[(6S)-2-[(Z,1S)-1-[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-3-[4-methoxy-5-(propan-2-ylamino)oxan-2-yl]oxy-6-methyloxan-2-yl]oxyoct-4-en-2,6-diynyl]-6-hydroxy-3-(methoxycarbonylamino)-6-methyl-4-oxocyclohex-2-en-1-ylidene]ethyl]disulfanyl]-4-methylpentanoyl]piperidine-4-carboxylic acid

1-[4-[[(2E)-2-[(6S)-2-[(Z,1S)-1-[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-3-[4-methoxy-5-(propan-2-ylamino)oxan-2-yl]oxy-6-methyloxan-2-yl]oxyoct-4-en-2,6-diynyl]-6-hydroxy-3-(methoxycarbonylamino)-6-methyl-4-oxocyclohex-2-en-1-ylidene]ethyl]disulfanyl]-4-methylpentanoyl]piperidine-4-carboxylic acid (PubChem CID 118932053) has the molecular formula C69H99IN4O24S3 and a molecular weight of 1591.66 g/mol. Its IUPAC name is 1-[4-[[(2E)-2-[(6S)-2-[(Z,1S)-1-[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-3-[4-methoxy-5-(propan-2-ylamino)oxan-2-yl]oxy-6-methyloxan-2-yl]oxyoct-4-en-2,6-diynyl]-6-hydroxy-3-(methoxycarbonylamino)-6-methyl-4-oxocyclohex-2-en-1-ylidene]ethyl]disulfanyl]-4-methylpentanoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-[[(2E)-2-[(6S)-2-[(Z,1S)-1-[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-3-[4-methoxy-5-(propan-2-ylamino)oxan-2-yl]oxy-6-methyloxan-2-yl]oxyoct-4-en-2,6-diynyl]-6-hydroxy-3-(methoxycarbonylamino)-6-methyl-4-oxocyclohex-2-en-1-ylidene]ethyl]disulfanyl]-4-methylpentanoyl]piperidine-4-carboxylic acid
PubChem CID118932053
Molecular FormulaC69H99IN4O24S3
Molecular Weight1591.66 g/mol
Exact Mass1590.49
IUPAC Name1-[4-[[(2E)-2-[(6S)-2-[(Z,1S)-1-[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-3-[4-methoxy-5-(propan-2-ylamino)oxan-2-yl]oxy-6-methyloxan-2-yl]oxyoct-4-en-2,6-diynyl]-6-hydroxy-3-(methoxycarbonylamino)-6-methyl-4-oxocyclohex-2-en-1-ylidene]ethyl]disulfanyl]-4-methylpentanoyl]piperidine-4-carboxylic acid
SMILESCC#C/C=C\C#C[C@H](OC1OC(C)C(NOC2CC(O)C(SC(=O)c3c(C)c(I)c(OC4OC(C)C(O)C(OC)C4O)c(OC)c3OC)C(C)O2)C(O)C1OC1CC(OC)C(NC(C)C)CO1)C1=C(NC(=O)OC)C(=O)C[C@](C)(O)/C1=C/CSSC(C)(C)CCC(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C69H99IN4O24S3/c1-16-17-18-19-20-21-44(50-40(69(10,85)32-43(76)53(50)72-67(84)90-15)25-29-99-101-68(8,9)26-22-46(77)74-27-23-39(24-28-74)63(81)82)95-66-60(96-47-31-45(86-11)41(33-91-47)71-34(2)3)55(79)52(36(5)93-66)73-98-48-30-42(75)62(38(7)92-48)100-64(83)49-35(4)51(70)58(61(89-14)57(49)87-12)97-65-56(80)59(88-13)54(78)37(6)94-65/h18-19,25,34,36-39,41-42,44-45,47-48,52,54-56,59-60,62,65-66,71,73,75,78-80,85H,22-24,26-33H2,1-15H3,(H,72,84)(H,81,82)/b19-18-,40-25+/t36?,37?,38?,41?,42?,44-,45?,47?,48?,52?,54?,55?,56?,59?,60?,62?,65?,66?,69-/m0/s1
InChIKeyXKGBQWWTGBDLDF-MGGBUHSVSA-N
XLogP5.22
TPSA366.05 Ų
H-Bond Donors9
H-Bond Acceptors28
Rotatable Bonds27
Heavy Atoms101
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001591.66
LogP ≤ 55.22
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 1-[4-[[(2E)-2-[(6S)-2-[(Z,1S)-1-[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-3-[4-methoxy-5-(propan-2-ylamino)oxan-2-yl]oxy-6-methyloxan-2-yl]oxyoct-4-en-2,6-diynyl]-6-hydroxy-3-(methoxycarbonylamino)-6-methyl-4-oxocyclohex-2-en-1-ylidene]ethyl]disulfanyl]-4-methylpentanoyl]piperidine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(2E)-2-[(6S)-2-[(Z,1S)-1-[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-3-[4-methoxy-5-(propan-2-ylamino)oxan-2-yl]oxy-6-methyloxan-2-yl]oxyoct-4-en-2,6-diynyl]-6-hydroxy-3-(methoxycarbonylamino)-6-methyl-4-oxocyclohex-2-en-1-ylidene]ethyl]disulfanyl]-4-methylpentanoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[4-[[(2E)-2-[(6S)-2-[(Z,1S)-1-[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-3-[4-methoxy-5-(propan-2-ylamino)oxan-2-yl]oxy-6-methyloxan-2-yl]oxyoct-4-en-2,6-diynyl]-6-hydroxy-3-(methoxycarbonylamino)-6-methyl-4-oxocyclohex-2-en-1-ylidene]ethyl]disulfanyl]-4-methylpentanoyl]piperidine-4-carboxylic acid (CID 118932053) is 1-[4-[[(2E)-2-[(6S)-2-[(Z,1S)-1-[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-3-[4-methoxy-5-(propan-2-ylamino)oxan-2-yl]oxy-6-methyloxan-2-yl]oxyoct-4-en-2,6-diynyl]-6-hydroxy-3-(methoxycarbonylamino)-6-methyl-4-oxocyclohex-2-en-1-ylidene]ethyl]disulfanyl]-4-methylpentanoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-[[(2E)-2-[(6S)-2-[(Z,1S)-1-[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-3-[4-methoxy-5-(propan-2-ylamino)oxan-2-yl]oxy-6-methyloxan-2-yl]oxyoct-4-en-2,6-diynyl]-6-hydroxy-3-(methoxycarbonylamino)-6-methyl-4-oxocyclohex-2-en-1-ylidene]ethyl]disulfanyl]-4-methylpentanoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-[[(2E)-2-[(6S)-2-[(Z,1S)-1-[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-3-[4-methoxy-5-(propan-2-ylamino)oxan-2-yl]oxy-6-methyloxan-2-yl]oxyoct-4-en-2,6-diynyl]-6-hydroxy-3-(methoxycarbonylamino)-6-methyl-4-oxocyclohex-2-en-1-ylidene]ethyl]disulfanyl]-4-methylpentanoyl]piperidine-4-carboxylic acid is CC#C/C=C\C#C[C@H](OC1OC(C)C(NOC2CC(O)C(SC(=O)c3c(C)c(I)c(OC4OC(C)C(O)C(OC)C4O)c(OC)c3OC)C(C)O2)C(O)C1OC1CC(OC)C(NC(C)C)CO1)C1=C(NC(=O)OC)C(=O)C[C@](C)(O)/C1=C/CSSC(C)(C)CCC(=O)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[4-[[(2E)-2-[(6S)-2-[(Z,1S)-1-[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-3-[4-methoxy-5-(propan-2-ylamino)oxan-2-yl]oxy-6-methyloxan-2-yl]oxyoct-4-en-2,6-diynyl]-6-hydroxy-3-(methoxycarbonylamino)-6-methyl-4-oxocyclohex-2-en-1-ylidene]ethyl]disulfanyl]-4-methylpentanoyl]piperidine-4-carboxylic acid?
The InChIKey is XKGBQWWTGBDLDF-MGGBUHSVSA-N. The full InChI is InChI=1S/C69H99IN4O24S3/c1-16-17-18-19-20-21-44(50-40(69(10,85)32-43(76)53(50)72-67(84)90-15)25-29-99-101-68(8,9)26-22-46(77)74-27-23-39(24-28-74)63(81)82)95-66-60(96-47-31-45(86-11)41(33-91-47)71-34(2)3)55(79)52(36(5)93-66)73-98-48-30-42(75)62(38(7)92-48)100-64(83)49-35(4)51(70)58(61(89-14)57(49)87-12)97-65-56(80)59(88-13)54(78)37(6)94-65/h18-19,25,34,36-39,41-42,44-45,47-48,52,54-56,59-60,62,65-66,71,73,75,78-80,85H,22-24,26-33H2,1-15H3,(H,72,84)(H,81,82)/b19-18-,40-25+/t36?,37?,38?,41?,42?,44-,45?,47?,48?,52?,54?,55?,56?,59?,60?,62?,65?,66?,69-/m0/s1.
What are the key properties of 1-[4-[[(2E)-2-[(6S)-2-[(Z,1S)-1-[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-3-[4-methoxy-5-(propan-2-ylamino)oxan-2-yl]oxy-6-methyloxan-2-yl]oxyoct-4-en-2,6-diynyl]-6-hydroxy-3-(methoxycarbonylamino)-6-methyl-4-oxocyclohex-2-en-1-ylidene]ethyl]disulfanyl]-4-methylpentanoyl]piperidine-4-carboxylic acid?
1-[4-[[(2E)-2-[(6S)-2-[(Z,1S)-1-[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-3-[4-methoxy-5-(propan-2-ylamino)oxan-2-yl]oxy-6-methyloxan-2-yl]oxyoct-4-en-2,6-diynyl]-6-hydroxy-3-(methoxycarbonylamino)-6-methyl-4-oxocyclohex-2-en-1-ylidene]ethyl]disulfanyl]-4-methylpentanoyl]piperidine-4-carboxylic acid has a molecular weight of 1591.66 g/mol, XLogP of 5.22, 27 rotatable bonds, 9 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(2E)-2-[(6S)-2-[(Z,1S)-1-[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-3-[4-methoxy-5-(propan-2-ylamino)oxan-2-yl]oxy-6-methyloxan-2-yl]oxyoct-4-en-2,6-diynyl]-6-hydroxy-3-(methoxycarbonylamino)-6-methyl-4-oxocyclohex-2-en-1-ylidene]ethyl]disulfanyl]-4-methylpentanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 118932053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).