N-[(E,3R,4R,5R,9S,10S,11S)-11-[(1S,3S,4S,5S,7R,8S,9S,12E,14E,17S,19R)-7,17-dihydroxy-3,5-dimethoxy-4,8,14-trimethyl-11-oxo-10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-trien-9-yl]-10-hydroxy-4-methoxy-3,5,9-trimethyl-6-oxododec-1-enyl]-N-methylformamide

C44H73NO11 — CID 23428136

IUPACN-[(E,3R,4R,5R,9S,10S,11S)-11-[(1S,3S,4S,5S,7R,8S,9S,12E,14E,17S,19R)-7,17-dihydroxy-3,5-dimethoxy-4,8,14-trimethyl-11-oxo-10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-trien-9-yl]-10-hydroxy-4-methoxy-3,5,9-trimethyl-6-oxododec-1-enyl]-N-methylformamide
SMILESCO[C@H]([C@H](C)/C=C/N(C)C=O)[C@@H](C)C(=O)CC[C@H](C)[C@H](O)[C@H](C)[C@H]1OC(=O)/C=C/C(C)=C/C[C@H](O)C[C@@H]2C=CC[C@@H](C[C@H](OC)[C@@H](C)[C@@H](OC)C[C@@H](O)[C@@H]1C)O2
InChIInChI=1S/C44H73NO11/c1-27-15-18-34(47)23-35-13-12-14-36(55-35)24-39(52-9)32(6)40(53-10)25-38(49)31(5)44(56-41(50)20-16-27)33(7)42(51)28(2)17-19-37(48)30(4)43(54-11)29(3)21-22-45(8)26-46/h12-13,15-16,20-22,26,28-36,38-40,42-44,47,49,51H,14,17-19,23-25H2,1-11H3/b20-16+,22-21+,27-15+/t28-,29+,30-,31-,32+,33-,34-,35-,36-,38+,39-,40-,42-,43+,44-/m0/s1
InChIKeyMVOGRRKBWLHPTF-FUNNEDHOSA-N
MW792.06 g/mol
LogP5.58
Rot. Bonds15

About N-[(E,3R,4R,5R,9S,10S,11S)-11-[(1S,3S,4S,5S,7R,8S,9S,12E,14E,17S,19R)-7,17-dihydroxy-3,5-dimethoxy-4,8,14-trimethyl-11-oxo-10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-trien-9-yl]-10-hydroxy-4-methoxy-3,5,9-trimethyl-6-oxododec-1-enyl]-N-methylformamide

N-[(E,3R,4R,5R,9S,10S,11S)-11-[(1S,3S,4S,5S,7R,8S,9S,12E,14E,17S,19R)-7,17-dihydroxy-3,5-dimethoxy-4,8,14-trimethyl-11-oxo-10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-trien-9-yl]-10-hydroxy-4-methoxy-3,5,9-trimethyl-6-oxododec-1-enyl]-N-methylformamide (PubChem CID 23428136) has the molecular formula C44H73NO11 and a molecular weight of 792.06 g/mol. Its IUPAC name is N-[(E,3R,4R,5R,9S,10S,11S)-11-[(1S,3S,4S,5S,7R,8S,9S,12E,14E,17S,19R)-7,17-dihydroxy-3,5-dimethoxy-4,8,14-trimethyl-11-oxo-10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-trien-9-yl]-10-hydroxy-4-methoxy-3,5,9-trimethyl-6-oxododec-1-enyl]-N-methylformamide.

Molecular Properties

Compound NameN-[(E,3R,4R,5R,9S,10S,11S)-11-[(1S,3S,4S,5S,7R,8S,9S,12E,14E,17S,19R)-7,17-dihydroxy-3,5-dimethoxy-4,8,14-trimethyl-11-oxo-10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-trien-9-yl]-10-hydroxy-4-methoxy-3,5,9-trimethyl-6-oxododec-1-enyl]-N-methylformamide
PubChem CID23428136
Molecular FormulaC44H73NO11
Molecular Weight792.06 g/mol
Exact Mass791.52
IUPAC NameN-[(E,3R,4R,5R,9S,10S,11S)-11-[(1S,3S,4S,5S,7R,8S,9S,12E,14E,17S,19R)-7,17-dihydroxy-3,5-dimethoxy-4,8,14-trimethyl-11-oxo-10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-trien-9-yl]-10-hydroxy-4-methoxy-3,5,9-trimethyl-6-oxododec-1-enyl]-N-methylformamide
SMILESCO[C@H]([C@H](C)/C=C/N(C)C=O)[C@@H](C)C(=O)CC[C@H](C)[C@H](O)[C@H](C)[C@H]1OC(=O)/C=C/C(C)=C/C[C@H](O)C[C@@H]2C=CC[C@@H](C[C@H](OC)[C@@H](C)[C@@H](OC)C[C@@H](O)[C@@H]1C)O2
InChIInChI=1S/C44H73NO11/c1-27-15-18-34(47)23-35-13-12-14-36(55-35)24-39(52-9)32(6)40(53-10)25-38(49)31(5)44(56-41(50)20-16-27)33(7)42(51)28(2)17-19-37(48)30(4)43(54-11)29(3)21-22-45(8)26-46/h12-13,15-16,20-22,26,28-36,38-40,42-44,47,49,51H,14,17-19,23-25H2,1-11H3/b20-16+,22-21+,27-15+/t28-,29+,30-,31-,32+,33-,34-,35-,36-,38+,39-,40-,42-,43+,44-/m0/s1
InChIKeyMVOGRRKBWLHPTF-FUNNEDHOSA-N
XLogP5.58
TPSA161.29 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500792.06
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[(E,3R,4R,5R,9S,10S,11S)-11-[(1S,3S,4S,5S,7R,8S,9S,12E,14E,17S,19R)-7,17-dihydroxy-3,5-dimethoxy-4,8,14-trimethyl-11-oxo-10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-trien-9-yl]-10-hydroxy-4-methoxy-3,5,9-trimethyl-6-oxododec-1-enyl]-N-methylformamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(E,3R,4R,5R,9S,10S,11S)-11-[(1S,3S,4S,5S,7R,8S,9S,12E,14E,17S,19R)-7,17-dihydroxy-3,5-dimethoxy-4,8,14-trimethyl-11-oxo-10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-trien-9-yl]-10-hydroxy-4-methoxy-3,5,9-trimethyl-6-oxododec-1-enyl]-N-methylformamide?
The IUPAC name of N-[(E,3R,4R,5R,9S,10S,11S)-11-[(1S,3S,4S,5S,7R,8S,9S,12E,14E,17S,19R)-7,17-dihydroxy-3,5-dimethoxy-4,8,14-trimethyl-11-oxo-10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-trien-9-yl]-10-hydroxy-4-methoxy-3,5,9-trimethyl-6-oxododec-1-enyl]-N-methylformamide (CID 23428136) is N-[(E,3R,4R,5R,9S,10S,11S)-11-[(1S,3S,4S,5S,7R,8S,9S,12E,14E,17S,19R)-7,17-dihydroxy-3,5-dimethoxy-4,8,14-trimethyl-11-oxo-10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-trien-9-yl]-10-hydroxy-4-methoxy-3,5,9-trimethyl-6-oxododec-1-enyl]-N-methylformamide.
What is the SMILES notation for N-[(E,3R,4R,5R,9S,10S,11S)-11-[(1S,3S,4S,5S,7R,8S,9S,12E,14E,17S,19R)-7,17-dihydroxy-3,5-dimethoxy-4,8,14-trimethyl-11-oxo-10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-trien-9-yl]-10-hydroxy-4-methoxy-3,5,9-trimethyl-6-oxododec-1-enyl]-N-methylformamide?
The canonical SMILES for N-[(E,3R,4R,5R,9S,10S,11S)-11-[(1S,3S,4S,5S,7R,8S,9S,12E,14E,17S,19R)-7,17-dihydroxy-3,5-dimethoxy-4,8,14-trimethyl-11-oxo-10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-trien-9-yl]-10-hydroxy-4-methoxy-3,5,9-trimethyl-6-oxododec-1-enyl]-N-methylformamide is CO[C@H]([C@H](C)/C=C/N(C)C=O)[C@@H](C)C(=O)CC[C@H](C)[C@H](O)[C@H](C)[C@H]1OC(=O)/C=C/C(C)=C/C[C@H](O)C[C@@H]2C=CC[C@@H](C[C@H](OC)[C@@H](C)[C@@H](OC)C[C@@H](O)[C@@H]1C)O2.
What is the InChIKey of N-[(E,3R,4R,5R,9S,10S,11S)-11-[(1S,3S,4S,5S,7R,8S,9S,12E,14E,17S,19R)-7,17-dihydroxy-3,5-dimethoxy-4,8,14-trimethyl-11-oxo-10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-trien-9-yl]-10-hydroxy-4-methoxy-3,5,9-trimethyl-6-oxododec-1-enyl]-N-methylformamide?
The InChIKey is MVOGRRKBWLHPTF-FUNNEDHOSA-N. The full InChI is InChI=1S/C44H73NO11/c1-27-15-18-34(47)23-35-13-12-14-36(55-35)24-39(52-9)32(6)40(53-10)25-38(49)31(5)44(56-41(50)20-16-27)33(7)42(51)28(2)17-19-37(48)30(4)43(54-11)29(3)21-22-45(8)26-46/h12-13,15-16,20-22,26,28-36,38-40,42-44,47,49,51H,14,17-19,23-25H2,1-11H3/b20-16+,22-21+,27-15+/t28-,29+,30-,31-,32+,33-,34-,35-,36-,38+,39-,40-,42-,43+,44-/m0/s1.
What are the key properties of N-[(E,3R,4R,5R,9S,10S,11S)-11-[(1S,3S,4S,5S,7R,8S,9S,12E,14E,17S,19R)-7,17-dihydroxy-3,5-dimethoxy-4,8,14-trimethyl-11-oxo-10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-trien-9-yl]-10-hydroxy-4-methoxy-3,5,9-trimethyl-6-oxododec-1-enyl]-N-methylformamide?
N-[(E,3R,4R,5R,9S,10S,11S)-11-[(1S,3S,4S,5S,7R,8S,9S,12E,14E,17S,19R)-7,17-dihydroxy-3,5-dimethoxy-4,8,14-trimethyl-11-oxo-10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-trien-9-yl]-10-hydroxy-4-methoxy-3,5,9-trimethyl-6-oxododec-1-enyl]-N-methylformamide has a molecular weight of 792.06 g/mol, XLogP of 5.58, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,3R,4R,5R,9S,10S,11S)-11-[(1S,3S,4S,5S,7R,8S,9S,12E,14E,17S,19R)-7,17-dihydroxy-3,5-dimethoxy-4,8,14-trimethyl-11-oxo-10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-trien-9-yl]-10-hydroxy-4-methoxy-3,5,9-trimethyl-6-oxododec-1-enyl]-N-methylformamide is sourced from PubChem (CID 23428136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).