[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-phenylphenyl)methanone

C44H51N3O3 — CID 6725267

IUPAC[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-phenylphenyl)methanone
SMILESC[C@]12CC[C@H]3[C@]4(C=C[C@@]5(C=C4C(=O)c4ccc(-c6ccccc6)cc4)CC(O)CC[C@]35C)[C@@H]1CC[C@@]2(O)CN1CCN(c2ccccn2)CC1
InChIInChI=1S/C44H51N3O3/c1-40-18-15-34(48)28-42(40)21-22-44(35(29-42)39(49)33-13-11-32(12-14-33)31-8-4-3-5-9-31)36(40)16-19-41(2)37(44)17-20-43(41,50)30-46-24-26-47(27-25-46)38-10-6-7-23-45-38/h3-14,21-23,29,34,36-37,48,50H,15-20,24-28,30H2,1-2H3/t34?,36-,37-,40-,41+,42+,43-,44-/m1/s1
InChIKeyFJBRVRRNNJKWEC-LQHHUUQBSA-N
MW669.91 g/mol
LogP7.34
Rot. Bonds6

About [(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-phenylphenyl)methanone

[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-phenylphenyl)methanone (PubChem CID 6725267) has the molecular formula C44H51N3O3 and a molecular weight of 669.91 g/mol. Its IUPAC name is [(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-phenylphenyl)methanone.

Molecular Properties

Compound Name[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-phenylphenyl)methanone
PubChem CID6725267
Molecular FormulaC44H51N3O3
Molecular Weight669.91 g/mol
Exact Mass669.39
IUPAC Name[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-phenylphenyl)methanone
SMILESC[C@]12CC[C@H]3[C@]4(C=C[C@@]5(C=C4C(=O)c4ccc(-c6ccccc6)cc4)CC(O)CC[C@]35C)[C@@H]1CC[C@@]2(O)CN1CCN(c2ccccn2)CC1
InChIInChI=1S/C44H51N3O3/c1-40-18-15-34(48)28-42(40)21-22-44(35(29-42)39(49)33-13-11-32(12-14-33)31-8-4-3-5-9-31)36(40)16-19-41(2)37(44)17-20-43(41,50)30-46-24-26-47(27-25-46)38-10-6-7-23-45-38/h3-14,21-23,29,34,36-37,48,50H,15-20,24-28,30H2,1-2H3/t34?,36-,37-,40-,41+,42+,43-,44-/m1/s1
InChIKeyFJBRVRRNNJKWEC-LQHHUUQBSA-N
XLogP7.34
TPSA76.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.91
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-phenylphenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-phenylphenyl)methanone?
The IUPAC name of [(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-phenylphenyl)methanone (CID 6725267) is [(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-phenylphenyl)methanone.
What is the SMILES notation for [(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-phenylphenyl)methanone?
The canonical SMILES for [(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-phenylphenyl)methanone is C[C@]12CC[C@H]3[C@]4(C=C[C@@]5(C=C4C(=O)c4ccc(-c6ccccc6)cc4)CC(O)CC[C@]35C)[C@@H]1CC[C@@]2(O)CN1CCN(c2ccccn2)CC1.
What is the InChIKey of [(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-phenylphenyl)methanone?
The InChIKey is FJBRVRRNNJKWEC-LQHHUUQBSA-N. The full InChI is InChI=1S/C44H51N3O3/c1-40-18-15-34(48)28-42(40)21-22-44(35(29-42)39(49)33-13-11-32(12-14-33)31-8-4-3-5-9-31)36(40)16-19-41(2)37(44)17-20-43(41,50)30-46-24-26-47(27-25-46)38-10-6-7-23-45-38/h3-14,21-23,29,34,36-37,48,50H,15-20,24-28,30H2,1-2H3/t34?,36-,37-,40-,41+,42+,43-,44-/m1/s1.
What are the key properties of [(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-phenylphenyl)methanone?
[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-phenylphenyl)methanone has a molecular weight of 669.91 g/mol, XLogP of 7.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-phenylphenyl)methanone is sourced from PubChem (CID 6725267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).