(4-phenylpiperidin-4-yl) (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

C35H53NO4 — CID 167316000

About (4-phenylpiperidin-4-yl) (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

(4-phenylpiperidin-4-yl) (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 167316000) has the molecular formula C35H53NO4 and a molecular weight of 551.81 g/mol. Its IUPAC name is (4-phenylpiperidin-4-yl) (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

• Compound Name: (4-phenylpiperidin-4-yl) (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• PubChem CID: 167316000
• Molecular Formula: C35H53NO4
• Molecular Weight: 551.81 g/mol
• Exact Mass: 551.40
• IUPAC Name: (4-phenylpiperidin-4-yl) (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• SMILES: C[C@H](CCC(=O)OC1(c2ccccc2)CCNCC1)[C@H]1CC[C@H]2[C@@H]3C(O)C[C@@H]4CC(O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C35H53NO4/c1-23(9-12-31(39)40-35(17-19-36-20-18-35)24-7-5-4-6-8-24)27-10-11-28-32-29(14-16-34(27,28)3)33(2)15-13-26(37)21-25(33)22-30(32)38/h4-8,23,25-30,32,36-38H,9-22H2,1-3H3/t23-,25+,26?,27-,28+,29+,30?,32+,33+,34-/m1/s1
• InChIKey: YTWLWOIKKGNRLK-ASKVLNNCSA-N
• XLogP: 6.22
• TPSA: 78.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.81
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4-phenylpiperidin-4-yl) (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The IUPAC name of (4-phenylpiperidin-4-yl) (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 167316000) is (4-phenylpiperidin-4-yl) (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

What is the SMILES notation for (4-phenylpiperidin-4-yl) (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The canonical SMILES for (4-phenylpiperidin-4-yl) (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is C[C@H](CCC(=O)OC1(c2ccccc2)CCNCC1)[C@H]1CC[C@H]2[C@@H]3C(O)C[C@@H]4CC(O)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (4-phenylpiperidin-4-yl) (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The InChIKey is YTWLWOIKKGNRLK-ASKVLNNCSA-N. The full InChI is InChI=1S/C35H53NO4/c1-23(9-12-31(39)40-35(17-19-36-20-18-35)24-7-5-4-6-8-24)27-10-11-28-32-29(14-16-34(27,28)3)33(2)15-13-26(37)21-25(33)22-30(32)38/h4-8,23,25-30,32,36-38H,9-22H2,1-3H3/t23-,25+,26?,27-,28+,29+,30?,32+,33+,34-/m1/s1.

What are the key properties of (4-phenylpiperidin-4-yl) (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

(4-phenylpiperidin-4-yl) (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 551.81 g/mol, XLogP of 6.22, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4-phenylpiperidin-4-yl) (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 167316000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).