N-[(E,4R,5R,9S,10S,11S)-4,10-dimethoxy-11-[(2S,4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-5,9-dimethyl-6-oxododec-1-enyl]-N-methylformamide

C30H47NO7 — CID 78350442

IUPACN-[(E,4R,5R,9S,10S,11S)-4,10-dimethoxy-11-[(2S,4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-5,9-dimethyl-6-oxododec-1-enyl]-N-methylformamide
SMILESCOc1ccc([C@H]2OC[C@H](C)[C@@H]([C@@H](C)[C@@H](OC)[C@@H](C)CCC(=O)[C@H](C)[C@@H](C/C=C/N(C)C=O)OC)O2)cc1
InChIInChI=1S/C30H47NO7/c1-20(11-16-26(33)22(3)27(35-7)10-9-17-31(5)19-32)28(36-8)23(4)29-21(2)18-37-30(38-29)24-12-14-25(34-6)15-13-24/h9,12-15,17,19-23,27-30H,10-11,16,18H2,1-8H3/b17-9+/t20-,21-,22-,23-,27+,28-,29-,30-/m0/s1
InChIKeyHREABXNVUBFHOV-CETQMXFESA-N
MW533.71 g/mol
LogP5.02
Rot. Bonds16

About N-[(E,4R,5R,9S,10S,11S)-4,10-dimethoxy-11-[(2S,4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-5,9-dimethyl-6-oxododec-1-enyl]-N-methylformamide

N-[(E,4R,5R,9S,10S,11S)-4,10-dimethoxy-11-[(2S,4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-5,9-dimethyl-6-oxododec-1-enyl]-N-methylformamide (PubChem CID 78350442) has the molecular formula C30H47NO7 and a molecular weight of 533.71 g/mol. Its IUPAC name is N-[(E,4R,5R,9S,10S,11S)-4,10-dimethoxy-11-[(2S,4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-5,9-dimethyl-6-oxododec-1-enyl]-N-methylformamide.

Molecular Properties

Compound NameN-[(E,4R,5R,9S,10S,11S)-4,10-dimethoxy-11-[(2S,4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-5,9-dimethyl-6-oxododec-1-enyl]-N-methylformamide
PubChem CID78350442
Molecular FormulaC30H47NO7
Molecular Weight533.71 g/mol
Exact Mass533.34
IUPAC NameN-[(E,4R,5R,9S,10S,11S)-4,10-dimethoxy-11-[(2S,4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-5,9-dimethyl-6-oxododec-1-enyl]-N-methylformamide
SMILESCOc1ccc([C@H]2OC[C@H](C)[C@@H]([C@@H](C)[C@@H](OC)[C@@H](C)CCC(=O)[C@H](C)[C@@H](C/C=C/N(C)C=O)OC)O2)cc1
InChIInChI=1S/C30H47NO7/c1-20(11-16-26(33)22(3)27(35-7)10-9-17-31(5)19-32)28(36-8)23(4)29-21(2)18-37-30(38-29)24-12-14-25(34-6)15-13-24/h9,12-15,17,19-23,27-30H,10-11,16,18H2,1-8H3/b17-9+/t20-,21-,22-,23-,27+,28-,29-,30-/m0/s1
InChIKeyHREABXNVUBFHOV-CETQMXFESA-N
XLogP5.02
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.71
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(E,4R,5R,9S,10S,11S)-4,10-dimethoxy-11-[(2S,4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-5,9-dimethyl-6-oxododec-1-enyl]-N-methylformamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(E,4R,5R,9S,10S,11S)-4,10-dimethoxy-11-[(2S,4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-5,9-dimethyl-6-oxododec-1-enyl]-N-methylformamide?
The IUPAC name of N-[(E,4R,5R,9S,10S,11S)-4,10-dimethoxy-11-[(2S,4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-5,9-dimethyl-6-oxododec-1-enyl]-N-methylformamide (CID 78350442) is N-[(E,4R,5R,9S,10S,11S)-4,10-dimethoxy-11-[(2S,4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-5,9-dimethyl-6-oxododec-1-enyl]-N-methylformamide.
What is the SMILES notation for N-[(E,4R,5R,9S,10S,11S)-4,10-dimethoxy-11-[(2S,4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-5,9-dimethyl-6-oxododec-1-enyl]-N-methylformamide?
The canonical SMILES for N-[(E,4R,5R,9S,10S,11S)-4,10-dimethoxy-11-[(2S,4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-5,9-dimethyl-6-oxododec-1-enyl]-N-methylformamide is COc1ccc([C@H]2OC[C@H](C)[C@@H]([C@@H](C)[C@@H](OC)[C@@H](C)CCC(=O)[C@H](C)[C@@H](C/C=C/N(C)C=O)OC)O2)cc1.
What is the InChIKey of N-[(E,4R,5R,9S,10S,11S)-4,10-dimethoxy-11-[(2S,4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-5,9-dimethyl-6-oxododec-1-enyl]-N-methylformamide?
The InChIKey is HREABXNVUBFHOV-CETQMXFESA-N. The full InChI is InChI=1S/C30H47NO7/c1-20(11-16-26(33)22(3)27(35-7)10-9-17-31(5)19-32)28(36-8)23(4)29-21(2)18-37-30(38-29)24-12-14-25(34-6)15-13-24/h9,12-15,17,19-23,27-30H,10-11,16,18H2,1-8H3/b17-9+/t20-,21-,22-,23-,27+,28-,29-,30-/m0/s1.
What are the key properties of N-[(E,4R,5R,9S,10S,11S)-4,10-dimethoxy-11-[(2S,4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-5,9-dimethyl-6-oxododec-1-enyl]-N-methylformamide?
N-[(E,4R,5R,9S,10S,11S)-4,10-dimethoxy-11-[(2S,4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-5,9-dimethyl-6-oxododec-1-enyl]-N-methylformamide has a molecular weight of 533.71 g/mol, XLogP of 5.02, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,4R,5R,9S,10S,11S)-4,10-dimethoxy-11-[(2S,4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-5,9-dimethyl-6-oxododec-1-enyl]-N-methylformamide is sourced from PubChem (CID 78350442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).