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

C33H49NO4 — CID 167509688

IUPAC(4R)-1-(3,4-dihydro-2H-quinolin-1-yl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one
SMILESC[C@H](CCC(=O)N1CCCc2ccccc21)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIInChI=1S/C33H49NO4/c1-20(10-13-30(38)34-16-6-8-21-7-4-5-9-27(21)34)24-11-12-25-31-26(19-29(37)33(24,25)3)32(2)15-14-23(35)17-22(32)18-28(31)36/h4-5,7,9,20,22-26,28-29,31,35-37H,6,8,10-19H2,1-3H3/t20-,22+,23-,24-,25+,26+,28-,29+,31+,32+,33-/m1/s1
InChIKeyWKRVPEZQBXINAY-HDDSRNDISA-N
MW523.76 g/mol
LogP5.34
Rot. Bonds4

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

(4R)-1-(3,4-dihydro-2H-quinolin-1-yl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one (PubChem CID 167509688) has the molecular formula C33H49NO4 and a molecular weight of 523.76 g/mol. Its IUPAC name is (4R)-1-(3,4-dihydro-2H-quinolin-1-yl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one.

Molecular Properties

Compound Name(4R)-1-(3,4-dihydro-2H-quinolin-1-yl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one
PubChem CID167509688
Molecular FormulaC33H49NO4
Molecular Weight523.76 g/mol
Exact Mass523.37
IUPAC Name(4R)-1-(3,4-dihydro-2H-quinolin-1-yl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one
SMILESC[C@H](CCC(=O)N1CCCc2ccccc21)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIInChI=1S/C33H49NO4/c1-20(10-13-30(38)34-16-6-8-21-7-4-5-9-27(21)34)24-11-12-25-31-26(19-29(37)33(24,25)3)32(2)15-14-23(35)17-22(32)18-28(31)36/h4-5,7,9,20,22-26,28-29,31,35-37H,6,8,10-19H2,1-3H3/t20-,22+,23-,24-,25+,26+,28-,29+,31+,32+,33-/m1/s1
InChIKeyWKRVPEZQBXINAY-HDDSRNDISA-N
XLogP5.34
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.76
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (4R)-1-(3,4-dihydro-2H-quinolin-1-yl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-1-(3,4-dihydro-2H-quinolin-1-yl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one?
The IUPAC name of (4R)-1-(3,4-dihydro-2H-quinolin-1-yl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one (CID 167509688) is (4R)-1-(3,4-dihydro-2H-quinolin-1-yl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one.
What is the SMILES notation for (4R)-1-(3,4-dihydro-2H-quinolin-1-yl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one?
The canonical SMILES for (4R)-1-(3,4-dihydro-2H-quinolin-1-yl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one is C[C@H](CCC(=O)N1CCCc2ccccc21)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C.
What is the InChIKey of (4R)-1-(3,4-dihydro-2H-quinolin-1-yl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one?
The InChIKey is WKRVPEZQBXINAY-HDDSRNDISA-N. The full InChI is InChI=1S/C33H49NO4/c1-20(10-13-30(38)34-16-6-8-21-7-4-5-9-27(21)34)24-11-12-25-31-26(19-29(37)33(24,25)3)32(2)15-14-23(35)17-22(32)18-28(31)36/h4-5,7,9,20,22-26,28-29,31,35-37H,6,8,10-19H2,1-3H3/t20-,22+,23-,24-,25+,26+,28-,29+,31+,32+,33-/m1/s1.
What are the key properties of (4R)-1-(3,4-dihydro-2H-quinolin-1-yl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one?
(4R)-1-(3,4-dihydro-2H-quinolin-1-yl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one has a molecular weight of 523.76 g/mol, XLogP of 5.34, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-(3,4-dihydro-2H-quinolin-1-yl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one is sourced from PubChem (CID 167509688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).