(Z)-N-(2,6-dioxopiperidin-3-yl)-2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-12-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-19-yl]but-2-enamide

C49H60N2O14 — CID 25134785

IUPAC(Z)-N-(2,6-dioxopiperidin-3-yl)-2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-12-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-19-yl]but-2-enamide
SMILESCC(C)=CCCC1(C)C=Cc2c(c(CC=C(C)C)c3c(c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C(=O)C2=CC4CC5C(C)(C)OC(C/C=C(/C)C(=O)NC6CCC(=O)NC6=O)(C4=O)C25O3)O1
InChIInChI=1S/C49H60N2O14/c1-23(2)10-9-17-47(8)18-16-28-39(63-47)27(12-11-24(3)4)41-34(40(28)62-45-38(57)37(56)36(55)31(22-52)61-45)35(54)29-20-26-21-32-46(6,7)65-48(42(26)58,49(29,32)64-41)19-15-25(5)43(59)50-30-13-14-33(53)51-44(30)60/h10-11,15-16,18,20,26,30-32,36-38,45,52,55-57H,9,12-14,17,19,21-22H2,1-8H3,(H,50,59)(H,51,53,60)/b25-15-/t26?,30?,31-,32?,36-,37-,38-,45+,47?,48?,49?/m1/s1
InChIKeyABVPMQFOXWCWNS-CFSMXZQFSA-N
MW901.02 g/mol
LogP3.55
Rot. Bonds12

About (Z)-N-(2,6-dioxopiperidin-3-yl)-2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-12-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-19-yl]but-2-enamide

(Z)-N-(2,6-dioxopiperidin-3-yl)-2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-12-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-19-yl]but-2-enamide (PubChem CID 25134785) has the molecular formula C49H60N2O14 and a molecular weight of 901.02 g/mol. Its IUPAC name is (Z)-N-(2,6-dioxopiperidin-3-yl)-2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-12-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-19-yl]but-2-enamide.

Molecular Properties

Compound Name(Z)-N-(2,6-dioxopiperidin-3-yl)-2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-12-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-19-yl]but-2-enamide
PubChem CID25134785
Molecular FormulaC49H60N2O14
Molecular Weight901.02 g/mol
Exact Mass900.40
IUPAC Name(Z)-N-(2,6-dioxopiperidin-3-yl)-2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-12-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-19-yl]but-2-enamide
SMILESCC(C)=CCCC1(C)C=Cc2c(c(CC=C(C)C)c3c(c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C(=O)C2=CC4CC5C(C)(C)OC(C/C=C(/C)C(=O)NC6CCC(=O)NC6=O)(C4=O)C25O3)O1
InChIInChI=1S/C49H60N2O14/c1-23(2)10-9-17-47(8)18-16-28-39(63-47)27(12-11-24(3)4)41-34(40(28)62-45-38(57)37(56)36(55)31(22-52)61-45)35(54)29-20-26-21-32-46(6,7)65-48(42(26)58,49(29,32)64-41)19-15-25(5)43(59)50-30-13-14-33(53)51-44(30)60/h10-11,15-16,18,20,26,30-32,36-38,45,52,55-57H,9,12-14,17,19,21-22H2,1-8H3,(H,50,59)(H,51,53,60)/b25-15-/t26?,30?,31-,32?,36-,37-,38-,45+,47?,48?,49?/m1/s1
InChIKeyABVPMQFOXWCWNS-CFSMXZQFSA-N
XLogP3.55
TPSA236.48 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500901.02
LogP ≤ 53.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (Z)-N-(2,6-dioxopiperidin-3-yl)-2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-12-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-19-yl]but-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-(2,6-dioxopiperidin-3-yl)-2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-12-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-19-yl]but-2-enamide?
The IUPAC name of (Z)-N-(2,6-dioxopiperidin-3-yl)-2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-12-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-19-yl]but-2-enamide (CID 25134785) is (Z)-N-(2,6-dioxopiperidin-3-yl)-2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-12-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-19-yl]but-2-enamide.
What is the SMILES notation for (Z)-N-(2,6-dioxopiperidin-3-yl)-2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-12-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-19-yl]but-2-enamide?
The canonical SMILES for (Z)-N-(2,6-dioxopiperidin-3-yl)-2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-12-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-19-yl]but-2-enamide is CC(C)=CCCC1(C)C=Cc2c(c(CC=C(C)C)c3c(c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C(=O)C2=CC4CC5C(C)(C)OC(C/C=C(/C)C(=O)NC6CCC(=O)NC6=O)(C4=O)C25O3)O1.
What is the InChIKey of (Z)-N-(2,6-dioxopiperidin-3-yl)-2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-12-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-19-yl]but-2-enamide?
The InChIKey is ABVPMQFOXWCWNS-CFSMXZQFSA-N. The full InChI is InChI=1S/C49H60N2O14/c1-23(2)10-9-17-47(8)18-16-28-39(63-47)27(12-11-24(3)4)41-34(40(28)62-45-38(57)37(56)36(55)31(22-52)61-45)35(54)29-20-26-21-32-46(6,7)65-48(42(26)58,49(29,32)64-41)19-15-25(5)43(59)50-30-13-14-33(53)51-44(30)60/h10-11,15-16,18,20,26,30-32,36-38,45,52,55-57H,9,12-14,17,19,21-22H2,1-8H3,(H,50,59)(H,51,53,60)/b25-15-/t26?,30?,31-,32?,36-,37-,38-,45+,47?,48?,49?/m1/s1.
What are the key properties of (Z)-N-(2,6-dioxopiperidin-3-yl)-2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-12-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-19-yl]but-2-enamide?
(Z)-N-(2,6-dioxopiperidin-3-yl)-2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-12-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-19-yl]but-2-enamide has a molecular weight of 901.02 g/mol, XLogP of 3.55, 12 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(2,6-dioxopiperidin-3-yl)-2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-12-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-19-yl]but-2-enamide is sourced from PubChem (CID 25134785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).