(9Z,11Z)-5-[[(3S)-5-[(1Z)-buta-1,3-dienyl]-3-[(Z)-but-1-enyl]-3,4-dimethylthiolan-2-yl]methyl]-7,8-dimethylidene-1-azacyclotrideca-3,5,9,11-tetraene

C29H39NS — CID 173022748

IUPAC(9Z,11Z)-5-[[(3S)-5-[(1Z)-buta-1,3-dienyl]-3-[(Z)-but-1-enyl]-3,4-dimethylthiolan-2-yl]methyl]-7,8-dimethylidene-1-azacyclotrideca-3,5,9,11-tetraene
SMILESC=C/C=C\C1SC(CC2=CC(=C)C(=C)/C=C/C=C\CNCC=C2)[C@@](C)(/C=C\CC)C1C
InChIInChI=1S/C29H39NS/c1-7-9-17-27-25(5)29(6,18-10-8-2)28(31-27)22-26-16-14-20-30-19-13-11-12-15-23(3)24(4)21-26/h7,9-18,21,25,27-28,30H,1,3-4,8,19-20,22H2,2,5-6H3/b13-11-,15-12-,16-14?,17-9-,18-10-,26-21?/t25?,27?,28?,29-/m0/s1
InChIKeyVKJTUNKGWNMPOP-IVKLKYPTSA-N
MW433.71 g/mol
LogP7.52
Rot. Bonds6

About (9Z,11Z)-5-[[(3S)-5-[(1Z)-buta-1,3-dienyl]-3-[(Z)-but-1-enyl]-3,4-dimethylthiolan-2-yl]methyl]-7,8-dimethylidene-1-azacyclotrideca-3,5,9,11-tetraene

(9Z,11Z)-5-[[(3S)-5-[(1Z)-buta-1,3-dienyl]-3-[(Z)-but-1-enyl]-3,4-dimethylthiolan-2-yl]methyl]-7,8-dimethylidene-1-azacyclotrideca-3,5,9,11-tetraene (PubChem CID 173022748) has the molecular formula C29H39NS and a molecular weight of 433.71 g/mol. Its IUPAC name is (9Z,11Z)-5-[[(3S)-5-[(1Z)-buta-1,3-dienyl]-3-[(Z)-but-1-enyl]-3,4-dimethylthiolan-2-yl]methyl]-7,8-dimethylidene-1-azacyclotrideca-3,5,9,11-tetraene.

Molecular Properties

Compound Name(9Z,11Z)-5-[[(3S)-5-[(1Z)-buta-1,3-dienyl]-3-[(Z)-but-1-enyl]-3,4-dimethylthiolan-2-yl]methyl]-7,8-dimethylidene-1-azacyclotrideca-3,5,9,11-tetraene
PubChem CID173022748
Molecular FormulaC29H39NS
Molecular Weight433.71 g/mol
Exact Mass433.28
IUPAC Name(9Z,11Z)-5-[[(3S)-5-[(1Z)-buta-1,3-dienyl]-3-[(Z)-but-1-enyl]-3,4-dimethylthiolan-2-yl]methyl]-7,8-dimethylidene-1-azacyclotrideca-3,5,9,11-tetraene
SMILESC=C/C=C\C1SC(CC2=CC(=C)C(=C)/C=C/C=C\CNCC=C2)[C@@](C)(/C=C\CC)C1C
InChIInChI=1S/C29H39NS/c1-7-9-17-27-25(5)29(6,18-10-8-2)28(31-27)22-26-16-14-20-30-19-13-11-12-15-23(3)24(4)21-26/h7,9-18,21,25,27-28,30H,1,3-4,8,19-20,22H2,2,5-6H3/b13-11-,15-12-,16-14?,17-9-,18-10-,26-21?/t25?,27?,28?,29-/m0/s1
InChIKeyVKJTUNKGWNMPOP-IVKLKYPTSA-N
XLogP7.52
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.71
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (9Z,11Z)-5-[[(3S)-5-[(1Z)-buta-1,3-dienyl]-3-[(Z)-but-1-enyl]-3,4-dimethylthiolan-2-yl]methyl]-7,8-dimethylidene-1-azacyclotrideca-3,5,9,11-tetraene?
The IUPAC name of (9Z,11Z)-5-[[(3S)-5-[(1Z)-buta-1,3-dienyl]-3-[(Z)-but-1-enyl]-3,4-dimethylthiolan-2-yl]methyl]-7,8-dimethylidene-1-azacyclotrideca-3,5,9,11-tetraene (CID 173022748) is (9Z,11Z)-5-[[(3S)-5-[(1Z)-buta-1,3-dienyl]-3-[(Z)-but-1-enyl]-3,4-dimethylthiolan-2-yl]methyl]-7,8-dimethylidene-1-azacyclotrideca-3,5,9,11-tetraene.
What is the SMILES notation for (9Z,11Z)-5-[[(3S)-5-[(1Z)-buta-1,3-dienyl]-3-[(Z)-but-1-enyl]-3,4-dimethylthiolan-2-yl]methyl]-7,8-dimethylidene-1-azacyclotrideca-3,5,9,11-tetraene?
The canonical SMILES for (9Z,11Z)-5-[[(3S)-5-[(1Z)-buta-1,3-dienyl]-3-[(Z)-but-1-enyl]-3,4-dimethylthiolan-2-yl]methyl]-7,8-dimethylidene-1-azacyclotrideca-3,5,9,11-tetraene is C=C/C=C\C1SC(CC2=CC(=C)C(=C)/C=C/C=C\CNCC=C2)[C@@](C)(/C=C\CC)C1C.
What is the InChIKey of (9Z,11Z)-5-[[(3S)-5-[(1Z)-buta-1,3-dienyl]-3-[(Z)-but-1-enyl]-3,4-dimethylthiolan-2-yl]methyl]-7,8-dimethylidene-1-azacyclotrideca-3,5,9,11-tetraene?
The InChIKey is VKJTUNKGWNMPOP-IVKLKYPTSA-N. The full InChI is InChI=1S/C29H39NS/c1-7-9-17-27-25(5)29(6,18-10-8-2)28(31-27)22-26-16-14-20-30-19-13-11-12-15-23(3)24(4)21-26/h7,9-18,21,25,27-28,30H,1,3-4,8,19-20,22H2,2,5-6H3/b13-11-,15-12-,16-14?,17-9-,18-10-,26-21?/t25?,27?,28?,29-/m0/s1.
What are the key properties of (9Z,11Z)-5-[[(3S)-5-[(1Z)-buta-1,3-dienyl]-3-[(Z)-but-1-enyl]-3,4-dimethylthiolan-2-yl]methyl]-7,8-dimethylidene-1-azacyclotrideca-3,5,9,11-tetraene?
(9Z,11Z)-5-[[(3S)-5-[(1Z)-buta-1,3-dienyl]-3-[(Z)-but-1-enyl]-3,4-dimethylthiolan-2-yl]methyl]-7,8-dimethylidene-1-azacyclotrideca-3,5,9,11-tetraene has a molecular weight of 433.71 g/mol, XLogP of 7.52, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,11Z)-5-[[(3S)-5-[(1Z)-buta-1,3-dienyl]-3-[(Z)-but-1-enyl]-3,4-dimethylthiolan-2-yl]methyl]-7,8-dimethylidene-1-azacyclotrideca-3,5,9,11-tetraene is sourced from PubChem (CID 173022748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).