[(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]-(1-benzothiophen-2-yl)methanone

C38H49NO3S — CID 6725332

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]-(1-benzothiophen-2-yl)methanone
SMILESC[C@]12CC[C@H]3[C@]4(C=C[C@@]5(C=C4C(=O)c4cc6ccccc6s4)CC(O)CC[C@]35C)[C@@H]1CC[C@@]2(O)CN1CCCCCCC1
InChIInChI=1S/C38H49NO3S/c1-34-15-12-27(40)23-36(34)18-19-38(28(24-36)33(41)30-22-26-10-6-7-11-29(26)43-30)31(34)13-16-35(2)32(38)14-17-37(35,42)25-39-20-8-4-3-5-9-21-39/h6-7,10-11,18-19,22,24,27,31-32,40,42H,3-5,8-9,12-17,20-21,23,25H2,1-2H3/t27?,31-,32-,34-,35+,36+,37-,38-/m1/s1
InChIKeyRMKIRFHZKWDEPM-PFVRREPKSA-N
MW599.88 g/mol
LogP7.94
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]-(1-benzothiophen-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]-(1-benzothiophen-2-yl)methanone (PubChem CID 6725332) has the molecular formula C38H49NO3S and a molecular weight of 599.88 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]-(1-benzothiophen-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]-(1-benzothiophen-2-yl)methanone
PubChem CID6725332
Molecular FormulaC38H49NO3S
Molecular Weight599.88 g/mol
Exact Mass599.34
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]-(1-benzothiophen-2-yl)methanone
SMILESC[C@]12CC[C@H]3[C@]4(C=C[C@@]5(C=C4C(=O)c4cc6ccccc6s4)CC(O)CC[C@]35C)[C@@H]1CC[C@@]2(O)CN1CCCCCCC1
InChIInChI=1S/C38H49NO3S/c1-34-15-12-27(40)23-36(34)18-19-38(28(24-36)33(41)30-22-26-10-6-7-11-29(26)43-30)31(34)13-16-35(2)32(38)14-17-37(35,42)25-39-20-8-4-3-5-9-21-39/h6-7,10-11,18-19,22,24,27,31-32,40,42H,3-5,8-9,12-17,20-21,23,25H2,1-2H3/t27?,31-,32-,34-,35+,36+,37-,38-/m1/s1
InChIKeyRMKIRFHZKWDEPM-PFVRREPKSA-N
XLogP7.94
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.88
LogP ≤ 57.94
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]-(1-benzothiophen-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]-(1-benzothiophen-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]-(1-benzothiophen-2-yl)methanone (CID 6725332) 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]-(1-benzothiophen-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]-(1-benzothiophen-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]-(1-benzothiophen-2-yl)methanone is C[C@]12CC[C@H]3[C@]4(C=C[C@@]5(C=C4C(=O)c4cc6ccccc6s4)CC(O)CC[C@]35C)[C@@H]1CC[C@@]2(O)CN1CCCCCCC1.
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]-(1-benzothiophen-2-yl)methanone?
The InChIKey is RMKIRFHZKWDEPM-PFVRREPKSA-N. The full InChI is InChI=1S/C38H49NO3S/c1-34-15-12-27(40)23-36(34)18-19-38(28(24-36)33(41)30-22-26-10-6-7-11-29(26)43-30)31(34)13-16-35(2)32(38)14-17-37(35,42)25-39-20-8-4-3-5-9-21-39/h6-7,10-11,18-19,22,24,27,31-32,40,42H,3-5,8-9,12-17,20-21,23,25H2,1-2H3/t27?,31-,32-,34-,35+,36+,37-,38-/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]-(1-benzothiophen-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]-(1-benzothiophen-2-yl)methanone has a molecular weight of 599.88 g/mol, XLogP of 7.94, 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]-(1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 6725332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).