4-[[3-[(6E,9S,10R,11S,13R,14E,16E,19R,20Z,22E)-10-hydroxy-2,7,9,11,13,15,19,21-octamethyl-23-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-5,12-dioxotricosa-6,14,16,20,22-pentaen-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide

C50H74N2O8S — CID 58091489

IUPAC4-[[3-[(6E,9S,10R,11S,13R,14E,16E,19R,20Z,22E)-10-hydroxy-2,7,9,11,13,15,19,21-octamethyl-23-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-5,12-dioxotricosa-6,14,16,20,22-pentaen-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide
SMILESCNC(=O)C1CCC(CN2C(=O)CC(SC(C)(C)CCC(=O)/C=C(\C)C[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@H](C)/C=C(C)/C=C/C[C@@H](C)/C=C(C)\C=C\[C@@H]3OC(=O)C=C[C@@H]3C)C2=O)CC1
InChIInChI=1S/C50H74N2O8S/c1-31(25-33(3)15-21-42-35(5)16-22-45(55)60-42)13-12-14-32(2)26-36(6)46(56)38(8)47(57)37(7)27-34(4)28-41(53)23-24-50(9,10)61-43-29-44(54)52(49(43)59)30-39-17-19-40(20-18-39)48(58)51-11/h12,14-16,21-22,25-26,28,31,35-40,42-43,47,57H,13,17-20,23-24,27,29-30H2,1-11H3,(H,51,58)/b14-12+,21-15+,32-26+,33-25-,34-28+/t31-,35+,36-,37+,38-,39?,40?,42+,43?,47-/m1/s1
InChIKeyJVMVAPASGOXCKK-CIAMQUIDSA-N
MW863.22 g/mol
LogP8.85
Rot. Bonds22

About 4-[[3-[(6E,9S,10R,11S,13R,14E,16E,19R,20Z,22E)-10-hydroxy-2,7,9,11,13,15,19,21-octamethyl-23-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-5,12-dioxotricosa-6,14,16,20,22-pentaen-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide

4-[[3-[(6E,9S,10R,11S,13R,14E,16E,19R,20Z,22E)-10-hydroxy-2,7,9,11,13,15,19,21-octamethyl-23-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-5,12-dioxotricosa-6,14,16,20,22-pentaen-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide (PubChem CID 58091489) has the molecular formula C50H74N2O8S and a molecular weight of 863.22 g/mol. Its IUPAC name is 4-[[3-[(6E,9S,10R,11S,13R,14E,16E,19R,20Z,22E)-10-hydroxy-2,7,9,11,13,15,19,21-octamethyl-23-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-5,12-dioxotricosa-6,14,16,20,22-pentaen-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[3-[(6E,9S,10R,11S,13R,14E,16E,19R,20Z,22E)-10-hydroxy-2,7,9,11,13,15,19,21-octamethyl-23-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-5,12-dioxotricosa-6,14,16,20,22-pentaen-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide
PubChem CID58091489
Molecular FormulaC50H74N2O8S
Molecular Weight863.22 g/mol
Exact Mass862.52
IUPAC Name4-[[3-[(6E,9S,10R,11S,13R,14E,16E,19R,20Z,22E)-10-hydroxy-2,7,9,11,13,15,19,21-octamethyl-23-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-5,12-dioxotricosa-6,14,16,20,22-pentaen-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide
SMILESCNC(=O)C1CCC(CN2C(=O)CC(SC(C)(C)CCC(=O)/C=C(\C)C[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@H](C)/C=C(C)/C=C/C[C@@H](C)/C=C(C)\C=C\[C@@H]3OC(=O)C=C[C@@H]3C)C2=O)CC1
InChIInChI=1S/C50H74N2O8S/c1-31(25-33(3)15-21-42-35(5)16-22-45(55)60-42)13-12-14-32(2)26-36(6)46(56)38(8)47(57)37(7)27-34(4)28-41(53)23-24-50(9,10)61-43-29-44(54)52(49(43)59)30-39-17-19-40(20-18-39)48(58)51-11/h12,14-16,21-22,25-26,28,31,35-40,42-43,47,57H,13,17-20,23-24,27,29-30H2,1-11H3,(H,51,58)/b14-12+,21-15+,32-26+,33-25-,34-28+/t31-,35+,36-,37+,38-,39?,40?,42+,43?,47-/m1/s1
InChIKeyJVMVAPASGOXCKK-CIAMQUIDSA-N
XLogP8.85
TPSA147.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.22
LogP ≤ 58.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 4-[[3-[(6E,9S,10R,11S,13R,14E,16E,19R,20Z,22E)-10-hydroxy-2,7,9,11,13,15,19,21-octamethyl-23-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-5,12-dioxotricosa-6,14,16,20,22-pentaen-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(6E,9S,10R,11S,13R,14E,16E,19R,20Z,22E)-10-hydroxy-2,7,9,11,13,15,19,21-octamethyl-23-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-5,12-dioxotricosa-6,14,16,20,22-pentaen-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide?
The IUPAC name of 4-[[3-[(6E,9S,10R,11S,13R,14E,16E,19R,20Z,22E)-10-hydroxy-2,7,9,11,13,15,19,21-octamethyl-23-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-5,12-dioxotricosa-6,14,16,20,22-pentaen-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide (CID 58091489) is 4-[[3-[(6E,9S,10R,11S,13R,14E,16E,19R,20Z,22E)-10-hydroxy-2,7,9,11,13,15,19,21-octamethyl-23-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-5,12-dioxotricosa-6,14,16,20,22-pentaen-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[3-[(6E,9S,10R,11S,13R,14E,16E,19R,20Z,22E)-10-hydroxy-2,7,9,11,13,15,19,21-octamethyl-23-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-5,12-dioxotricosa-6,14,16,20,22-pentaen-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide?
The canonical SMILES for 4-[[3-[(6E,9S,10R,11S,13R,14E,16E,19R,20Z,22E)-10-hydroxy-2,7,9,11,13,15,19,21-octamethyl-23-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-5,12-dioxotricosa-6,14,16,20,22-pentaen-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide is CNC(=O)C1CCC(CN2C(=O)CC(SC(C)(C)CCC(=O)/C=C(\C)C[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@H](C)/C=C(C)/C=C/C[C@@H](C)/C=C(C)\C=C\[C@@H]3OC(=O)C=C[C@@H]3C)C2=O)CC1.
What is the InChIKey of 4-[[3-[(6E,9S,10R,11S,13R,14E,16E,19R,20Z,22E)-10-hydroxy-2,7,9,11,13,15,19,21-octamethyl-23-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-5,12-dioxotricosa-6,14,16,20,22-pentaen-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide?
The InChIKey is JVMVAPASGOXCKK-CIAMQUIDSA-N. The full InChI is InChI=1S/C50H74N2O8S/c1-31(25-33(3)15-21-42-35(5)16-22-45(55)60-42)13-12-14-32(2)26-36(6)46(56)38(8)47(57)37(7)27-34(4)28-41(53)23-24-50(9,10)61-43-29-44(54)52(49(43)59)30-39-17-19-40(20-18-39)48(58)51-11/h12,14-16,21-22,25-26,28,31,35-40,42-43,47,57H,13,17-20,23-24,27,29-30H2,1-11H3,(H,51,58)/b14-12+,21-15+,32-26+,33-25-,34-28+/t31-,35+,36-,37+,38-,39?,40?,42+,43?,47-/m1/s1.
What are the key properties of 4-[[3-[(6E,9S,10R,11S,13R,14E,16E,19R,20Z,22E)-10-hydroxy-2,7,9,11,13,15,19,21-octamethyl-23-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-5,12-dioxotricosa-6,14,16,20,22-pentaen-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide?
4-[[3-[(6E,9S,10R,11S,13R,14E,16E,19R,20Z,22E)-10-hydroxy-2,7,9,11,13,15,19,21-octamethyl-23-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-5,12-dioxotricosa-6,14,16,20,22-pentaen-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide has a molecular weight of 863.22 g/mol, XLogP of 8.85, 22 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(6E,9S,10R,11S,13R,14E,16E,19R,20Z,22E)-10-hydroxy-2,7,9,11,13,15,19,21-octamethyl-23-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-5,12-dioxotricosa-6,14,16,20,22-pentaen-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 58091489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).