N-[(E,3R,4R,5R,9S,10S,11S)-11-[(1S,3S,4R,5S,7R,8S,9R,12E,14E,16S,17R,19R)-16,17-dihydroxy-4-(hydroxymethyl)-3,5,7-trimethoxy-8,14-dimethyl-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

About N-[(E,3R,4R,5R,9S,10S,11S)-11-[(1S,3S,4R,5S,7R,8S,9R,12E,14E,16S,17R,19R)-16,17-dihydroxy-4-(hydroxymethyl)-3,5,7-trimethoxy-8,14-dimethyl-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,4R,5S,7R,8S,9R,12E,14E,16S,17R,19R)-16,17-dihydroxy-4-(hydroxymethyl)-3,5,7-trimethoxy-8,14-dimethyl-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 155802123) has the molecular formula C45H75NO13 and a molecular weight of 838.09 g/mol. Its IUPAC name is N-[(E,3R,4R,5R,9S,10S,11S)-11-[(1S,3S,4R,5S,7R,8S,9R,12E,14E,16S,17R,19R)-16,17-dihydroxy-4-(hydroxymethyl)-3,5,7-trimethoxy-8,14-dimethyl-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 Name	N-[(E,3R,4R,5R,9S,10S,11S)-11-[(1S,3S,4R,5S,7R,8S,9R,12E,14E,16S,17R,19R)-16,17-dihydroxy-4-(hydroxymethyl)-3,5,7-trimethoxy-8,14-dimethyl-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	155802123
Molecular Formula	C45H75NO13
Molecular Weight	838.09 g/mol
Exact Mass	837.52
IUPAC Name	N-[(E,3R,4R,5R,9S,10S,11S)-11-[(1S,3S,4R,5S,7R,8S,9R,12E,14E,16S,17R,19R)-16,17-dihydroxy-4-(hydroxymethyl)-3,5,7-trimethoxy-8,14-dimethyl-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
SMILES	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@H](O)[C@H](O)C[C@@H]2C=CC[C@@H](C[C@H](OC)[C@@H](CO)[C@@H](OC)C[C@@H](OC)[C@@H]1C)O2
InChI	InChI=1S/C45H75NO13/c1-27-15-18-42(52)59-45(32(6)43(53)28(2)16-17-36(49)30(4)44(57-11)29(3)19-20-46(7)26-48)31(5)39(54-8)24-41(56-10)35(25-47)40(55-9)23-34-14-12-13-33(58-34)22-38(51)37(50)21-27/h12-13,15,18-21,26,28-35,37-41,43-45,47,50-51,53H,14,16-17,22-25H2,1-11H3/b18-15+,20-19+,27-21+/t28-,29+,30-,31-,32-,33-,34-,35+,37-,38+,39+,40-,41-,43-,44+,45-/m0/s1
InChIKey	JBPKEXOIOYNHMO-YCAUISJSSA-N
XLogP	4.18
TPSA	190.75 Å²
H-Bond Donors	4
H-Bond Acceptors	13
Rotatable Bonds	17
Heavy Atoms	59
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.09
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(E,3R,4R,5R,9S,10S,11S)-11-[(1S,3S,4R,5S,7R,8S,9R,12E,14E,16S,17R,19R)-16,17-dihydroxy-4-(hydroxymethyl)-3,5,7-trimethoxy-8,14-dimethyl-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,4R,5S,7R,8S,9R,12E,14E,16S,17R,19R)-16,17-dihydroxy-4-(hydroxymethyl)-3,5,7-trimethoxy-8,14-dimethyl-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 155802123) is N-[(E,3R,4R,5R,9S,10S,11S)-11-[(1S,3S,4R,5S,7R,8S,9R,12E,14E,16S,17R,19R)-16,17-dihydroxy-4-(hydroxymethyl)-3,5,7-trimethoxy-8,14-dimethyl-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,4R,5S,7R,8S,9R,12E,14E,16S,17R,19R)-16,17-dihydroxy-4-(hydroxymethyl)-3,5,7-trimethoxy-8,14-dimethyl-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,4R,5S,7R,8S,9R,12E,14E,16S,17R,19R)-16,17-dihydroxy-4-(hydroxymethyl)-3,5,7-trimethoxy-8,14-dimethyl-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@H](O)[C@H](O)C[C@@H]2C=CC[C@@H](C[C@H](OC)[C@@H](CO)[C@@H](OC)C[C@@H](OC)[C@@H]1C)O2.

What is the InChIKey of N-[(E,3R,4R,5R,9S,10S,11S)-11-[(1S,3S,4R,5S,7R,8S,9R,12E,14E,16S,17R,19R)-16,17-dihydroxy-4-(hydroxymethyl)-3,5,7-trimethoxy-8,14-dimethyl-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 JBPKEXOIOYNHMO-YCAUISJSSA-N. The full InChI is InChI=1S/C45H75NO13/c1-27-15-18-42(52)59-45(32(6)43(53)28(2)16-17-36(49)30(4)44(57-11)29(3)19-20-46(7)26-48)31(5)39(54-8)24-41(56-10)35(25-47)40(55-9)23-34-14-12-13-33(58-34)22-38(51)37(50)21-27/h12-13,15,18-21,26,28-35,37-41,43-45,47,50-51,53H,14,16-17,22-25H2,1-11H3/b18-15+,20-19+,27-21+/t28-,29+,30-,31-,32-,33-,34-,35+,37-,38+,39+,40-,41-,43-,44+,45-/m0/s1.

What are the key properties of N-[(E,3R,4R,5R,9S,10S,11S)-11-[(1S,3S,4R,5S,7R,8S,9R,12E,14E,16S,17R,19R)-16,17-dihydroxy-4-(hydroxymethyl)-3,5,7-trimethoxy-8,14-dimethyl-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?

Where does this data come from?

All data for N-[(E,3R,4R,5R,9S,10S,11S)-11-[(1S,3S,4R,5S,7R,8S,9R,12E,14E,16S,17R,19R)-16,17-dihydroxy-4-(hydroxymethyl)-3,5,7-trimethoxy-8,14-dimethyl-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 155802123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).