N-[11-(18,30-dihydroxy-2,3,16,22,24-pentamethoxy-5,13,19,25-tetramethyl-10,28-dioxo-6,11,27-trioxatricyclo[24.3.1.05,7]triaconta-1(29),8,14,20-tetraen-12-yl)-4,10-dimethoxy-5,9-dimethyl-6-oxododec-1-enyl]-N-methylformamide

C54H87NO16 — CID 4270244

IUPACN-[11-(18,30-dihydroxy-2,3,16,22,24-pentamethoxy-5,13,19,25-tetramethyl-10,28-dioxo-6,11,27-trioxatricyclo[24.3.1.05,7]triaconta-1(29),8,14,20-tetraen-12-yl)-4,10-dimethoxy-5,9-dimethyl-6-oxododec-1-enyl]-N-methylformamide
SMILESCOC1C=CC(C)C(C(C)C(OC)C(C)CCC(=O)C(C)C(CC=CN(C)C=O)OC)OC(=O)C=CC2OC2(C)CC(OC)C(OC)C2=CC(=O)OC(C2O)C(C)C(OC)CC(OC)C=CC(C)C(O)C1
InChIInChI=1S/C54H87NO16/c1-32-18-21-39(63-10)28-44(65-12)36(5)52-49(61)40(29-48(60)70-52)53(68-15)45(66-13)30-54(7)46(71-54)24-25-47(59)69-51(34(3)19-22-38(62-9)27-42(32)58)37(6)50(67-14)33(2)20-23-41(57)35(4)43(64-11)17-16-26-55(8)31-56/h16,18-19,21-22,24-26,29,31-39,42-46,49-53,58,61H,17,20,23,27-28,30H2,1-15H3
InChIKeyPWUYJAGZSLMJTH-UHFFFAOYSA-N
MW1006.28 g/mol
LogP5.74
Rot. Bonds19

About N-[11-(18,30-dihydroxy-2,3,16,22,24-pentamethoxy-5,13,19,25-tetramethyl-10,28-dioxo-6,11,27-trioxatricyclo[24.3.1.05,7]triaconta-1(29),8,14,20-tetraen-12-yl)-4,10-dimethoxy-5,9-dimethyl-6-oxododec-1-enyl]-N-methylformamide

N-[11-(18,30-dihydroxy-2,3,16,22,24-pentamethoxy-5,13,19,25-tetramethyl-10,28-dioxo-6,11,27-trioxatricyclo[24.3.1.05,7]triaconta-1(29),8,14,20-tetraen-12-yl)-4,10-dimethoxy-5,9-dimethyl-6-oxododec-1-enyl]-N-methylformamide (PubChem CID 4270244) has the molecular formula C54H87NO16 and a molecular weight of 1006.28 g/mol. Its IUPAC name is N-[11-(18,30-dihydroxy-2,3,16,22,24-pentamethoxy-5,13,19,25-tetramethyl-10,28-dioxo-6,11,27-trioxatricyclo[24.3.1.05,7]triaconta-1(29),8,14,20-tetraen-12-yl)-4,10-dimethoxy-5,9-dimethyl-6-oxododec-1-enyl]-N-methylformamide.

Molecular Properties

Compound NameN-[11-(18,30-dihydroxy-2,3,16,22,24-pentamethoxy-5,13,19,25-tetramethyl-10,28-dioxo-6,11,27-trioxatricyclo[24.3.1.05,7]triaconta-1(29),8,14,20-tetraen-12-yl)-4,10-dimethoxy-5,9-dimethyl-6-oxododec-1-enyl]-N-methylformamide
PubChem CID4270244
Molecular FormulaC54H87NO16
Molecular Weight1006.28 g/mol
Exact Mass1005.60
IUPAC NameN-[11-(18,30-dihydroxy-2,3,16,22,24-pentamethoxy-5,13,19,25-tetramethyl-10,28-dioxo-6,11,27-trioxatricyclo[24.3.1.05,7]triaconta-1(29),8,14,20-tetraen-12-yl)-4,10-dimethoxy-5,9-dimethyl-6-oxododec-1-enyl]-N-methylformamide
SMILESCOC1C=CC(C)C(C(C)C(OC)C(C)CCC(=O)C(C)C(CC=CN(C)C=O)OC)OC(=O)C=CC2OC2(C)CC(OC)C(OC)C2=CC(=O)OC(C2O)C(C)C(OC)CC(OC)C=CC(C)C(O)C1
InChIInChI=1S/C54H87NO16/c1-32-18-21-39(63-10)28-44(65-12)36(5)52-49(61)40(29-48(60)70-52)53(68-15)45(66-13)30-54(7)46(71-54)24-25-47(59)69-51(34(3)19-22-38(62-9)27-42(32)58)37(6)50(67-14)33(2)20-23-41(57)35(4)43(64-11)17-16-26-55(8)31-56/h16,18-19,21-22,24-26,29,31-39,42-46,49-53,58,61H,17,20,23,27-28,30H2,1-15H3
InChIKeyPWUYJAGZSLMJTH-UHFFFAOYSA-N
XLogP5.74
TPSA207.58 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001006.28
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[11-(18,30-dihydroxy-2,3,16,22,24-pentamethoxy-5,13,19,25-tetramethyl-10,28-dioxo-6,11,27-trioxatricyclo[24.3.1.05,7]triaconta-1(29),8,14,20-tetraen-12-yl)-4,10-dimethoxy-5,9-dimethyl-6-oxododec-1-enyl]-N-methylformamide?
The IUPAC name of N-[11-(18,30-dihydroxy-2,3,16,22,24-pentamethoxy-5,13,19,25-tetramethyl-10,28-dioxo-6,11,27-trioxatricyclo[24.3.1.05,7]triaconta-1(29),8,14,20-tetraen-12-yl)-4,10-dimethoxy-5,9-dimethyl-6-oxododec-1-enyl]-N-methylformamide (CID 4270244) is N-[11-(18,30-dihydroxy-2,3,16,22,24-pentamethoxy-5,13,19,25-tetramethyl-10,28-dioxo-6,11,27-trioxatricyclo[24.3.1.05,7]triaconta-1(29),8,14,20-tetraen-12-yl)-4,10-dimethoxy-5,9-dimethyl-6-oxododec-1-enyl]-N-methylformamide.
What is the SMILES notation for N-[11-(18,30-dihydroxy-2,3,16,22,24-pentamethoxy-5,13,19,25-tetramethyl-10,28-dioxo-6,11,27-trioxatricyclo[24.3.1.05,7]triaconta-1(29),8,14,20-tetraen-12-yl)-4,10-dimethoxy-5,9-dimethyl-6-oxododec-1-enyl]-N-methylformamide?
The canonical SMILES for N-[11-(18,30-dihydroxy-2,3,16,22,24-pentamethoxy-5,13,19,25-tetramethyl-10,28-dioxo-6,11,27-trioxatricyclo[24.3.1.05,7]triaconta-1(29),8,14,20-tetraen-12-yl)-4,10-dimethoxy-5,9-dimethyl-6-oxododec-1-enyl]-N-methylformamide is COC1C=CC(C)C(C(C)C(OC)C(C)CCC(=O)C(C)C(CC=CN(C)C=O)OC)OC(=O)C=CC2OC2(C)CC(OC)C(OC)C2=CC(=O)OC(C2O)C(C)C(OC)CC(OC)C=CC(C)C(O)C1.
What is the InChIKey of N-[11-(18,30-dihydroxy-2,3,16,22,24-pentamethoxy-5,13,19,25-tetramethyl-10,28-dioxo-6,11,27-trioxatricyclo[24.3.1.05,7]triaconta-1(29),8,14,20-tetraen-12-yl)-4,10-dimethoxy-5,9-dimethyl-6-oxododec-1-enyl]-N-methylformamide?
The InChIKey is PWUYJAGZSLMJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H87NO16/c1-32-18-21-39(63-10)28-44(65-12)36(5)52-49(61)40(29-48(60)70-52)53(68-15)45(66-13)30-54(7)46(71-54)24-25-47(59)69-51(34(3)19-22-38(62-9)27-42(32)58)37(6)50(67-14)33(2)20-23-41(57)35(4)43(64-11)17-16-26-55(8)31-56/h16,18-19,21-22,24-26,29,31-39,42-46,49-53,58,61H,17,20,23,27-28,30H2,1-15H3.
What are the key properties of N-[11-(18,30-dihydroxy-2,3,16,22,24-pentamethoxy-5,13,19,25-tetramethyl-10,28-dioxo-6,11,27-trioxatricyclo[24.3.1.05,7]triaconta-1(29),8,14,20-tetraen-12-yl)-4,10-dimethoxy-5,9-dimethyl-6-oxododec-1-enyl]-N-methylformamide?
N-[11-(18,30-dihydroxy-2,3,16,22,24-pentamethoxy-5,13,19,25-tetramethyl-10,28-dioxo-6,11,27-trioxatricyclo[24.3.1.05,7]triaconta-1(29),8,14,20-tetraen-12-yl)-4,10-dimethoxy-5,9-dimethyl-6-oxododec-1-enyl]-N-methylformamide has a molecular weight of 1006.28 g/mol, XLogP of 5.74, 19 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[11-(18,30-dihydroxy-2,3,16,22,24-pentamethoxy-5,13,19,25-tetramethyl-10,28-dioxo-6,11,27-trioxatricyclo[24.3.1.05,7]triaconta-1(29),8,14,20-tetraen-12-yl)-4,10-dimethoxy-5,9-dimethyl-6-oxododec-1-enyl]-N-methylformamide is sourced from PubChem (CID 4270244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).