[(1R,2S,5S,6S,9R,10R,15R)-5-(azocan-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(5-methylthiophen-2-yl)methanone

C35H49NO3S — CID 6725331

IUPAC[(1R,2S,5S,6S,9R,10R,15R)-5-(azocan-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(5-methylthiophen-2-yl)methanone
SMILESCc1ccc(C(=O)C2=C[C@@]34C=C[C@@]25[C@@H]2CC[C@@](O)(CN6CCCCCCC6)[C@@]2(C)CC[C@@H]5[C@@]3(C)CCC(O)C4)s1
InChIInChI=1S/C35H49NO3S/c1-24-9-10-27(40-24)30(38)26-22-33-17-18-35(26)28(31(33,2)14-11-25(37)21-33)12-15-32(3)29(35)13-16-34(32,39)23-36-19-7-5-4-6-8-20-36/h9-10,17-18,22,25,28-29,37,39H,4-8,11-16,19-21,23H2,1-3H3/t25?,28-,29-,31-,32+,33+,34-,35-/m1/s1
InChIKeyFJXDWCGGCAZHIS-MFXAHHOXSA-N
MW563.85 g/mol
LogP7.10
Rot. Bonds4

About [(1R,2S,5S,6S,9R,10R,15R)-5-(azocan-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(5-methylthiophen-2-yl)methanone

[(1R,2S,5S,6S,9R,10R,15R)-5-(azocan-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(5-methylthiophen-2-yl)methanone (PubChem CID 6725331) has the molecular formula C35H49NO3S and a molecular weight of 563.85 g/mol. Its IUPAC name is [(1R,2S,5S,6S,9R,10R,15R)-5-(azocan-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(5-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[(1R,2S,5S,6S,9R,10R,15R)-5-(azocan-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(5-methylthiophen-2-yl)methanone
PubChem CID6725331
Molecular FormulaC35H49NO3S
Molecular Weight563.85 g/mol
Exact Mass563.34
IUPAC Name[(1R,2S,5S,6S,9R,10R,15R)-5-(azocan-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(5-methylthiophen-2-yl)methanone
SMILESCc1ccc(C(=O)C2=C[C@@]34C=C[C@@]25[C@@H]2CC[C@@](O)(CN6CCCCCCC6)[C@@]2(C)CC[C@@H]5[C@@]3(C)CCC(O)C4)s1
InChIInChI=1S/C35H49NO3S/c1-24-9-10-27(40-24)30(38)26-22-33-17-18-35(26)28(31(33,2)14-11-25(37)21-33)12-15-32(3)29(35)13-16-34(32,39)23-36-19-7-5-4-6-8-20-36/h9-10,17-18,22,25,28-29,37,39H,4-8,11-16,19-21,23H2,1-3H3/t25?,28-,29-,31-,32+,33+,34-,35-/m1/s1
InChIKeyFJXDWCGGCAZHIS-MFXAHHOXSA-N
XLogP7.10
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.85
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,2S,5S,6S,9R,10R,15R)-5-(azocan-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(5-methylthiophen-2-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5S,6S,9R,10R,15R)-5-(azocan-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(5-methylthiophen-2-yl)methanone?
The IUPAC name of [(1R,2S,5S,6S,9R,10R,15R)-5-(azocan-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(5-methylthiophen-2-yl)methanone (CID 6725331) is [(1R,2S,5S,6S,9R,10R,15R)-5-(azocan-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(5-methylthiophen-2-yl)methanone.
What is the SMILES notation for [(1R,2S,5S,6S,9R,10R,15R)-5-(azocan-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(5-methylthiophen-2-yl)methanone?
The canonical SMILES for [(1R,2S,5S,6S,9R,10R,15R)-5-(azocan-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(5-methylthiophen-2-yl)methanone is Cc1ccc(C(=O)C2=C[C@@]34C=C[C@@]25[C@@H]2CC[C@@](O)(CN6CCCCCCC6)[C@@]2(C)CC[C@@H]5[C@@]3(C)CCC(O)C4)s1.
What is the InChIKey of [(1R,2S,5S,6S,9R,10R,15R)-5-(azocan-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(5-methylthiophen-2-yl)methanone?
The InChIKey is FJXDWCGGCAZHIS-MFXAHHOXSA-N. The full InChI is InChI=1S/C35H49NO3S/c1-24-9-10-27(40-24)30(38)26-22-33-17-18-35(26)28(31(33,2)14-11-25(37)21-33)12-15-32(3)29(35)13-16-34(32,39)23-36-19-7-5-4-6-8-20-36/h9-10,17-18,22,25,28-29,37,39H,4-8,11-16,19-21,23H2,1-3H3/t25?,28-,29-,31-,32+,33+,34-,35-/m1/s1.
What are the key properties of [(1R,2S,5S,6S,9R,10R,15R)-5-(azocan-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(5-methylthiophen-2-yl)methanone?
[(1R,2S,5S,6S,9R,10R,15R)-5-(azocan-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(5-methylthiophen-2-yl)methanone has a molecular weight of 563.85 g/mol, XLogP of 7.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5S,6S,9R,10R,15R)-5-(azocan-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(5-methylthiophen-2-yl)methanone is sourced from PubChem (CID 6725331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).