[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-19-[(Z)-3-methyl-4-oxo-4-[(1-oxo-1-phenylmethoxypropan-2-yl)amino]but-2-enyl]-8-(4-methylpent-3-enyl)-14,18-dioxo-16-[(1-oxo-1-phenylmethoxypropan-2-yl)amino]-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-12-yl] 4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate

C71H82N2O18 — CID 58142916

About [8,21,21-trimethyl-5-(3-methylbut-2-enyl)-19-[(Z)-3-methyl-4-oxo-4-[(1-oxo-1-phenylmethoxypropan-2-yl)amino]but-2-enyl]-8-(4-methylpent-3-enyl)-14,18-dioxo-16-[(1-oxo-1-phenylmethoxypropan-2-yl)amino]-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-12-yl] 4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate

[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-19-[(Z)-3-methyl-4-oxo-4-[(1-oxo-1-phenylmethoxypropan-2-yl)amino]but-2-enyl]-8-(4-methylpent-3-enyl)-14,18-dioxo-16-[(1-oxo-1-phenylmethoxypropan-2-yl)amino]-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-12-yl] 4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate (PubChem CID 58142916) has the molecular formula C71H82N2O18 and a molecular weight of 1251.43 g/mol. Its IUPAC name is [8,21,21-trimethyl-5-(3-methylbut-2-enyl)-19-[(Z)-3-methyl-4-oxo-4-[(1-oxo-1-phenylmethoxypropan-2-yl)amino]but-2-enyl]-8-(4-methylpent-3-enyl)-14,18-dioxo-16-[(1-oxo-1-phenylmethoxypropan-2-yl)amino]-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-12-yl] 4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate.

Molecular Properties

• Compound Name: [8,21,21-trimethyl-5-(3-methylbut-2-enyl)-19-[(Z)-3-methyl-4-oxo-4-[(1-oxo-1-phenylmethoxypropan-2-yl)amino]but-2-enyl]-8-(4-methylpent-3-enyl)-14,18-dioxo-16-[(1-oxo-1-phenylmethoxypropan-2-yl)amino]-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-12-yl] 4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
• PubChem CID: 58142916
• Molecular Formula: C71H82N2O18
• Molecular Weight: 1251.43 g/mol
• Exact Mass: 1250.56
• IUPAC Name: [8,21,21-trimethyl-5-(3-methylbut-2-enyl)-19-[(Z)-3-methyl-4-oxo-4-[(1-oxo-1-phenylmethoxypropan-2-yl)amino]but-2-enyl]-8-(4-methylpent-3-enyl)-14,18-dioxo-16-[(1-oxo-1-phenylmethoxypropan-2-yl)amino]-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-12-yl] 4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
• SMILES: CC(C)=CCCC1(C)C=Cc2c(c(CC=C(C)C)c3c(c2OC(=O)c2ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2)C(=O)C2C(NC(C)C(=O)OCc4ccccc4)C4CC5C(C)(C)OC(C/C=C(/C)C(=O)NC(C)C(=O)OCc6ccccc6)(C4=O)C25O3)O1
• InChI: InChI=1S/C71H82N2O18/c1-38(2)18-17-31-69(10)32-30-48-59(89-69)47(28-23-39(3)4)61-52(60(48)88-66(83)45-24-26-46(27-25-45)86-67-58(78)57(77)55(75)50(35-74)87-67)56(76)53-54(72-41(6)64(81)84-36-43-19-13-11-14-20-43)49-34-51-68(8,9)91-70(62(49)79,71(51,53)90-61)33-29-40(5)63(80)73-42(7)65(82)85-37-44-21-15-12-16-22-44/h11-16,18-27,29-30,32,41-42,49-51,53-55,57-58,67,72,74-75,77-78H,17,28,31,33-37H2,1-10H3,(H,73,80)/b40-29-/t41?,42?,49?,50-,51?,53?,54?,55-,57+,58-,67-,69?,70?,71?/m1/s1
• InChIKey: VUVSBKKMSBMMCK-PGSAQBSBSA-N
• XLogP: 7.88
• TPSA: 281.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 22
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1251.43
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [8,21,21-trimethyl-5-(3-methylbut-2-enyl)-19-[(Z)-3-methyl-4-oxo-4-[(1-oxo-1-phenylmethoxypropan-2-yl)amino]but-2-enyl]-8-(4-methylpent-3-enyl)-14,18-dioxo-16-[(1-oxo-1-phenylmethoxypropan-2-yl)amino]-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-12-yl] 4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate?

The IUPAC name of [8,21,21-trimethyl-5-(3-methylbut-2-enyl)-19-[(Z)-3-methyl-4-oxo-4-[(1-oxo-1-phenylmethoxypropan-2-yl)amino]but-2-enyl]-8-(4-methylpent-3-enyl)-14,18-dioxo-16-[(1-oxo-1-phenylmethoxypropan-2-yl)amino]-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-12-yl] 4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate (CID 58142916) is [8,21,21-trimethyl-5-(3-methylbut-2-enyl)-19-[(Z)-3-methyl-4-oxo-4-[(1-oxo-1-phenylmethoxypropan-2-yl)amino]but-2-enyl]-8-(4-methylpent-3-enyl)-14,18-dioxo-16-[(1-oxo-1-phenylmethoxypropan-2-yl)amino]-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-12-yl] 4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate.

What is the SMILES notation for [8,21,21-trimethyl-5-(3-methylbut-2-enyl)-19-[(Z)-3-methyl-4-oxo-4-[(1-oxo-1-phenylmethoxypropan-2-yl)amino]but-2-enyl]-8-(4-methylpent-3-enyl)-14,18-dioxo-16-[(1-oxo-1-phenylmethoxypropan-2-yl)amino]-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-12-yl] 4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate?

The canonical SMILES for [8,21,21-trimethyl-5-(3-methylbut-2-enyl)-19-[(Z)-3-methyl-4-oxo-4-[(1-oxo-1-phenylmethoxypropan-2-yl)amino]but-2-enyl]-8-(4-methylpent-3-enyl)-14,18-dioxo-16-[(1-oxo-1-phenylmethoxypropan-2-yl)amino]-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-12-yl] 4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate is CC(C)=CCCC1(C)C=Cc2c(c(CC=C(C)C)c3c(c2OC(=O)c2ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2)C(=O)C2C(NC(C)C(=O)OCc4ccccc4)C4CC5C(C)(C)OC(C/C=C(/C)C(=O)NC(C)C(=O)OCc6ccccc6)(C4=O)C25O3)O1.

What is the InChIKey of [8,21,21-trimethyl-5-(3-methylbut-2-enyl)-19-[(Z)-3-methyl-4-oxo-4-[(1-oxo-1-phenylmethoxypropan-2-yl)amino]but-2-enyl]-8-(4-methylpent-3-enyl)-14,18-dioxo-16-[(1-oxo-1-phenylmethoxypropan-2-yl)amino]-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-12-yl] 4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate?

The InChIKey is VUVSBKKMSBMMCK-PGSAQBSBSA-N. The full InChI is InChI=1S/C71H82N2O18/c1-38(2)18-17-31-69(10)32-30-48-59(89-69)47(28-23-39(3)4)61-52(60(48)88-66(83)45-24-26-46(27-25-45)86-67-58(78)57(77)55(75)50(35-74)87-67)56(76)53-54(72-41(6)64(81)84-36-43-19-13-11-14-20-43)49-34-51-68(8,9)91-70(62(49)79,71(51,53)90-61)33-29-40(5)63(80)73-42(7)65(82)85-37-44-21-15-12-16-22-44/h11-16,18-27,29-30,32,41-42,49-51,53-55,57-58,67,72,74-75,77-78H,17,28,31,33-37H2,1-10H3,(H,73,80)/b40-29-/t41?,42?,49?,50-,51?,53?,54?,55-,57+,58-,67-,69?,70?,71?/m1/s1.

What are the key properties of [8,21,21-trimethyl-5-(3-methylbut-2-enyl)-19-[(Z)-3-methyl-4-oxo-4-[(1-oxo-1-phenylmethoxypropan-2-yl)amino]but-2-enyl]-8-(4-methylpent-3-enyl)-14,18-dioxo-16-[(1-oxo-1-phenylmethoxypropan-2-yl)amino]-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-12-yl] 4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate?

[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-19-[(Z)-3-methyl-4-oxo-4-[(1-oxo-1-phenylmethoxypropan-2-yl)amino]but-2-enyl]-8-(4-methylpent-3-enyl)-14,18-dioxo-16-[(1-oxo-1-phenylmethoxypropan-2-yl)amino]-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-12-yl] 4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate has a molecular weight of 1251.43 g/mol, XLogP of 7.88, 22 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [8,21,21-trimethyl-5-(3-methylbut-2-enyl)-19-[(Z)-3-methyl-4-oxo-4-[(1-oxo-1-phenylmethoxypropan-2-yl)amino]but-2-enyl]-8-(4-methylpent-3-enyl)-14,18-dioxo-16-[(1-oxo-1-phenylmethoxypropan-2-yl)amino]-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-12-yl] 4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate is sourced from PubChem (CID 58142916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).