[(2S,5S,6S,13S)-5-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone

C41H50ClNO5 — CID 6725520

IUPAC[(2S,5S,6S,13S)-5-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2cc3ccc2[C@@H]2CC[C@@](O)(CN4CCC(O)(c5ccc(Cl)cc5)CC4)[C@@]2(C)CCC=C(C)CC[C@H](O)C3)cc1
InChIInChI=1S/C41H50ClNO5/c1-28-5-4-19-39(2)37(18-20-41(39,47)27-43-23-21-40(46,22-24-43)31-10-12-32(42)13-11-31)35-17-7-29(25-33(44)14-6-28)26-36(35)38(45)30-8-15-34(48-3)16-9-30/h5,7-13,15-17,26,33,37,44,46-47H,4,6,14,18-25,27H2,1-3H3/t33-,37-,39-,41+/m0/s1
InChIKeyDDMMXDGKOHPIFT-DZMGNBAZSA-N
MW672.31 g/mol
LogP7.60
Rot. Bonds6

About [(2S,5S,6S,13S)-5-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone

[(2S,5S,6S,13S)-5-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone (PubChem CID 6725520) has the molecular formula C41H50ClNO5 and a molecular weight of 672.31 g/mol. Its IUPAC name is [(2S,5S,6S,13S)-5-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[(2S,5S,6S,13S)-5-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone
PubChem CID6725520
Molecular FormulaC41H50ClNO5
Molecular Weight672.31 g/mol
Exact Mass671.34
IUPAC Name[(2S,5S,6S,13S)-5-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2cc3ccc2[C@@H]2CC[C@@](O)(CN4CCC(O)(c5ccc(Cl)cc5)CC4)[C@@]2(C)CCC=C(C)CC[C@H](O)C3)cc1
InChIInChI=1S/C41H50ClNO5/c1-28-5-4-19-39(2)37(18-20-41(39,47)27-43-23-21-40(46,22-24-43)31-10-12-32(42)13-11-31)35-17-7-29(25-33(44)14-6-28)26-36(35)38(45)30-8-15-34(48-3)16-9-30/h5,7-13,15-17,26,33,37,44,46-47H,4,6,14,18-25,27H2,1-3H3/t33-,37-,39-,41+/m0/s1
InChIKeyDDMMXDGKOHPIFT-DZMGNBAZSA-N
XLogP7.60
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.31
LogP ≤ 57.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S,5S,6S,13S)-5-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,5S,6S,13S)-5-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone?
The IUPAC name of [(2S,5S,6S,13S)-5-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone (CID 6725520) is [(2S,5S,6S,13S)-5-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [(2S,5S,6S,13S)-5-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [(2S,5S,6S,13S)-5-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)c2cc3ccc2[C@@H]2CC[C@@](O)(CN4CCC(O)(c5ccc(Cl)cc5)CC4)[C@@]2(C)CCC=C(C)CC[C@H](O)C3)cc1.
What is the InChIKey of [(2S,5S,6S,13S)-5-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone?
The InChIKey is DDMMXDGKOHPIFT-DZMGNBAZSA-N. The full InChI is InChI=1S/C41H50ClNO5/c1-28-5-4-19-39(2)37(18-20-41(39,47)27-43-23-21-40(46,22-24-43)31-10-12-32(42)13-11-31)35-17-7-29(25-33(44)14-6-28)26-36(35)38(45)30-8-15-34(48-3)16-9-30/h5,7-13,15-17,26,33,37,44,46-47H,4,6,14,18-25,27H2,1-3H3/t33-,37-,39-,41+/m0/s1.
What are the key properties of [(2S,5S,6S,13S)-5-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone?
[(2S,5S,6S,13S)-5-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone has a molecular weight of 672.31 g/mol, XLogP of 7.60, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S,6S,13S)-5-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 6725520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).