[(1R,2S,5S,6S,9R,10R,15R)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-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

C38H47FN2O3S — CID 6725227

IUPAC[(1R,2S,5S,6S,9R,10R,15R)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-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)(CN6CCN(c7ccc(F)cc7)CC6)[C@@]2(C)CC[C@@H]5[C@@]3(C)CCC(O)C4)s1
InChIInChI=1S/C38H47FN2O3S/c1-25-4-9-30(45-25)33(43)29-23-36-16-17-38(29)31(34(36,2)13-10-28(42)22-36)11-14-35(3)32(38)12-15-37(35,44)24-40-18-20-41(21-19-40)27-7-5-26(39)6-8-27/h4-9,16-17,23,28,31-32,42,44H,10-15,18-22,24H2,1-3H3/t28?,31-,32-,34-,35+,36+,37-,38-/m1/s1
InChIKeyDVNMSOGUVHMKBN-QQVJDTACSA-N
MW630.87 g/mol
LogP6.79
Rot. Bonds5

About [(1R,2S,5S,6S,9R,10R,15R)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-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-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-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 6725227) has the molecular formula C38H47FN2O3S and a molecular weight of 630.87 g/mol. Its IUPAC name is [(1R,2S,5S,6S,9R,10R,15R)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-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-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-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 CID6725227
Molecular FormulaC38H47FN2O3S
Molecular Weight630.87 g/mol
Exact Mass630.33
IUPAC Name[(1R,2S,5S,6S,9R,10R,15R)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-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)(CN6CCN(c7ccc(F)cc7)CC6)[C@@]2(C)CC[C@@H]5[C@@]3(C)CCC(O)C4)s1
InChIInChI=1S/C38H47FN2O3S/c1-25-4-9-30(45-25)33(43)29-23-36-16-17-38(29)31(34(36,2)13-10-28(42)22-36)11-14-35(3)32(38)12-15-37(35,44)24-40-18-20-41(21-19-40)27-7-5-26(39)6-8-27/h4-9,16-17,23,28,31-32,42,44H,10-15,18-22,24H2,1-3H3/t28?,31-,32-,34-,35+,36+,37-,38-/m1/s1
InChIKeyDVNMSOGUVHMKBN-QQVJDTACSA-N
XLogP6.79
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.87
LogP ≤ 56.79
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-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-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-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-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-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-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 6725227) is [(1R,2S,5S,6S,9R,10R,15R)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-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-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-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-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-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)(CN6CCN(c7ccc(F)cc7)CC6)[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-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-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 DVNMSOGUVHMKBN-QQVJDTACSA-N. The full InChI is InChI=1S/C38H47FN2O3S/c1-25-4-9-30(45-25)33(43)29-23-36-16-17-38(29)31(34(36,2)13-10-28(42)22-36)11-14-35(3)32(38)12-15-37(35,44)24-40-18-20-41(21-19-40)27-7-5-26(39)6-8-27/h4-9,16-17,23,28,31-32,42,44H,10-15,18-22,24H2,1-3H3/t28?,31-,32-,34-,35+,36+,37-,38-/m1/s1.
What are the key properties of [(1R,2S,5S,6S,9R,10R,15R)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-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-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-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 630.87 g/mol, XLogP of 6.79, 5 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-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-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 6725227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).