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

C40H48ClNO4 — CID 6725177

IUPAC[(1R,2S,5S,6S,9R,10R,15R)-5-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-phenylmethanone
SMILESC[C@]12CC[C@H]3[C@]4(C=C[C@@]5(C=C4C(=O)c4ccccc4)CC(O)CC[C@]35C)[C@@H]1CC[C@@]2(O)CN1CCC(O)(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C40H48ClNO4/c1-35-15-12-30(43)24-37(35)18-19-40(31(25-37)34(44)27-6-4-3-5-7-27)32(35)13-16-36(2)33(40)14-17-39(36,46)26-42-22-20-38(45,21-23-42)28-8-10-29(41)11-9-28/h3-11,18-19,25,30,32-33,43,45-46H,12-17,20-24,26H2,1-2H3/t30?,32-,33-,35-,36+,37+,39-,40-/m1/s1
InChIKeyLJWGRYKBKHAZAU-KHMVSPGXSA-N
MW642.28 g/mol
LogP7.10
Rot. Bonds5

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

[(1R,2S,5S,6S,9R,10R,15R)-5-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-phenylmethanone (PubChem CID 6725177) has the molecular formula C40H48ClNO4 and a molecular weight of 642.28 g/mol. Its IUPAC name is [(1R,2S,5S,6S,9R,10R,15R)-5-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-phenylmethanone.

Molecular Properties

Compound Name[(1R,2S,5S,6S,9R,10R,15R)-5-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-phenylmethanone
PubChem CID6725177
Molecular FormulaC40H48ClNO4
Molecular Weight642.28 g/mol
Exact Mass641.33
IUPAC Name[(1R,2S,5S,6S,9R,10R,15R)-5-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-phenylmethanone
SMILESC[C@]12CC[C@H]3[C@]4(C=C[C@@]5(C=C4C(=O)c4ccccc4)CC(O)CC[C@]35C)[C@@H]1CC[C@@]2(O)CN1CCC(O)(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C40H48ClNO4/c1-35-15-12-30(43)24-37(35)18-19-40(31(25-37)34(44)27-6-4-3-5-7-27)32(35)13-16-36(2)33(40)14-17-39(36,46)26-42-22-20-38(45,21-23-42)28-8-10-29(41)11-9-28/h3-11,18-19,25,30,32-33,43,45-46H,12-17,20-24,26H2,1-2H3/t30?,32-,33-,35-,36+,37+,39-,40-/m1/s1
InChIKeyLJWGRYKBKHAZAU-KHMVSPGXSA-N
XLogP7.10
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.28
LogP ≤ 57.10
H-Bond Donors ≤ 53
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-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-phenylmethanone 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-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-phenylmethanone?
The IUPAC name of [(1R,2S,5S,6S,9R,10R,15R)-5-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-phenylmethanone (CID 6725177) is [(1R,2S,5S,6S,9R,10R,15R)-5-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-phenylmethanone.
What is the SMILES notation for [(1R,2S,5S,6S,9R,10R,15R)-5-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-phenylmethanone?
The canonical SMILES for [(1R,2S,5S,6S,9R,10R,15R)-5-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-phenylmethanone is C[C@]12CC[C@H]3[C@]4(C=C[C@@]5(C=C4C(=O)c4ccccc4)CC(O)CC[C@]35C)[C@@H]1CC[C@@]2(O)CN1CCC(O)(c2ccc(Cl)cc2)CC1.
What is the InChIKey of [(1R,2S,5S,6S,9R,10R,15R)-5-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-phenylmethanone?
The InChIKey is LJWGRYKBKHAZAU-KHMVSPGXSA-N. The full InChI is InChI=1S/C40H48ClNO4/c1-35-15-12-30(43)24-37(35)18-19-40(31(25-37)34(44)27-6-4-3-5-7-27)32(35)13-16-36(2)33(40)14-17-39(36,46)26-42-22-20-38(45,21-23-42)28-8-10-29(41)11-9-28/h3-11,18-19,25,30,32-33,43,45-46H,12-17,20-24,26H2,1-2H3/t30?,32-,33-,35-,36+,37+,39-,40-/m1/s1.
What are the key properties of [(1R,2S,5S,6S,9R,10R,15R)-5-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-phenylmethanone?
[(1R,2S,5S,6S,9R,10R,15R)-5-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-phenylmethanone has a molecular weight of 642.28 g/mol, XLogP of 7.10, 5 rotatable bonds, 3 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-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-phenylmethanone is sourced from PubChem (CID 6725177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).