(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(2-methoxyphenyl)piperidin-1-yl]pentan-1-one

C36H53NO3 — CID 169312084

IUPAC(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(2-methoxyphenyl)piperidin-1-yl]pentan-1-one
SMILESCOc1ccccc1C1CCN(C(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)CC1
InChIInChI=1S/C36H53NO3/c1-24(9-14-34(39)37-21-17-25(18-22-37)28-7-5-6-8-33(28)40-4)30-12-13-31-29-11-10-26-23-27(38)15-19-35(26,2)32(29)16-20-36(30,31)3/h5-8,10,24-25,27,29-32,38H,9,11-23H2,1-4H3/t24-,27+,29+,30-,31+,32+,35+,36-/m1/s1
InChIKeyDZJSOEXANJWVQB-CJPUKWMMSA-N
MW547.82 g/mol
LogP7.76
Rot. Bonds6

About (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(2-methoxyphenyl)piperidin-1-yl]pentan-1-one

(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(2-methoxyphenyl)piperidin-1-yl]pentan-1-one (PubChem CID 169312084) has the molecular formula C36H53NO3 and a molecular weight of 547.82 g/mol. Its IUPAC name is (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(2-methoxyphenyl)piperidin-1-yl]pentan-1-one.

Molecular Properties

Compound Name(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(2-methoxyphenyl)piperidin-1-yl]pentan-1-one
PubChem CID169312084
Molecular FormulaC36H53NO3
Molecular Weight547.82 g/mol
Exact Mass547.40
IUPAC Name(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(2-methoxyphenyl)piperidin-1-yl]pentan-1-one
SMILESCOc1ccccc1C1CCN(C(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)CC1
InChIInChI=1S/C36H53NO3/c1-24(9-14-34(39)37-21-17-25(18-22-37)28-7-5-6-8-33(28)40-4)30-12-13-31-29-11-10-26-23-27(38)15-19-35(26,2)32(29)16-20-36(30,31)3/h5-8,10,24-25,27,29-32,38H,9,11-23H2,1-4H3/t24-,27+,29+,30-,31+,32+,35+,36-/m1/s1
InChIKeyDZJSOEXANJWVQB-CJPUKWMMSA-N
XLogP7.76
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.82
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(2-methoxyphenyl)piperidin-1-yl]pentan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(2-methoxyphenyl)piperidin-1-yl]pentan-1-one?
The IUPAC name of (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(2-methoxyphenyl)piperidin-1-yl]pentan-1-one (CID 169312084) is (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(2-methoxyphenyl)piperidin-1-yl]pentan-1-one.
What is the SMILES notation for (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(2-methoxyphenyl)piperidin-1-yl]pentan-1-one?
The canonical SMILES for (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(2-methoxyphenyl)piperidin-1-yl]pentan-1-one is COc1ccccc1C1CCN(C(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)CC1.
What is the InChIKey of (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(2-methoxyphenyl)piperidin-1-yl]pentan-1-one?
The InChIKey is DZJSOEXANJWVQB-CJPUKWMMSA-N. The full InChI is InChI=1S/C36H53NO3/c1-24(9-14-34(39)37-21-17-25(18-22-37)28-7-5-6-8-33(28)40-4)30-12-13-31-29-11-10-26-23-27(38)15-19-35(26,2)32(29)16-20-36(30,31)3/h5-8,10,24-25,27,29-32,38H,9,11-23H2,1-4H3/t24-,27+,29+,30-,31+,32+,35+,36-/m1/s1.
What are the key properties of (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(2-methoxyphenyl)piperidin-1-yl]pentan-1-one?
(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(2-methoxyphenyl)piperidin-1-yl]pentan-1-one has a molecular weight of 547.82 g/mol, XLogP of 7.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(2-methoxyphenyl)piperidin-1-yl]pentan-1-one is sourced from PubChem (CID 169312084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).