(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-pyridin-3-yloxypiperidin-1-yl)pentan-1-one

C34H50N2O3 — CID 169312816

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-pyridin-3-yloxypiperidin-1-yl)pentan-1-one
SMILESC[C@H](CCC(=O)N1CCC(Oc2cccnc2)CC1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C34H50N2O3/c1-23(6-11-32(38)36-19-14-26(15-20-36)39-27-5-4-18-35-22-27)29-9-10-30-28-8-7-24-21-25(37)12-16-33(24,2)31(28)13-17-34(29,30)3/h4-5,7,18,22-23,25-26,28-31,37H,6,8-17,19-21H2,1-3H3/t23-,25+,28+,29-,30+,31+,33+,34-/m1/s1
InChIKeyJHSOYPWRPHDAAP-HJIUKPPKSA-N
MW534.79 g/mol
LogP6.81
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-pyridin-3-yloxypiperidin-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-pyridin-3-yloxypiperidin-1-yl)pentan-1-one (PubChem CID 169312816) has the molecular formula C34H50N2O3 and a molecular weight of 534.79 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-pyridin-3-yloxypiperidin-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-pyridin-3-yloxypiperidin-1-yl)pentan-1-one
PubChem CID169312816
Molecular FormulaC34H50N2O3
Molecular Weight534.79 g/mol
Exact Mass534.38
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-pyridin-3-yloxypiperidin-1-yl)pentan-1-one
SMILESC[C@H](CCC(=O)N1CCC(Oc2cccnc2)CC1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C34H50N2O3/c1-23(6-11-32(38)36-19-14-26(15-20-36)39-27-5-4-18-35-22-27)29-9-10-30-28-8-7-24-21-25(37)12-16-33(24,2)31(28)13-17-34(29,30)3/h4-5,7,18,22-23,25-26,28-31,37H,6,8-17,19-21H2,1-3H3/t23-,25+,28+,29-,30+,31+,33+,34-/m1/s1
InChIKeyJHSOYPWRPHDAAP-HJIUKPPKSA-N
XLogP6.81
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.79
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-pyridin-3-yloxypiperidin-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-pyridin-3-yloxypiperidin-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-pyridin-3-yloxypiperidin-1-yl)pentan-1-one (CID 169312816) 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-pyridin-3-yloxypiperidin-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-pyridin-3-yloxypiperidin-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-pyridin-3-yloxypiperidin-1-yl)pentan-1-one is C[C@H](CCC(=O)N1CCC(Oc2cccnc2)CC1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.
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-pyridin-3-yloxypiperidin-1-yl)pentan-1-one?
The InChIKey is JHSOYPWRPHDAAP-HJIUKPPKSA-N. The full InChI is InChI=1S/C34H50N2O3/c1-23(6-11-32(38)36-19-14-26(15-20-36)39-27-5-4-18-35-22-27)29-9-10-30-28-8-7-24-21-25(37)12-16-33(24,2)31(28)13-17-34(29,30)3/h4-5,7,18,22-23,25-26,28-31,37H,6,8-17,19-21H2,1-3H3/t23-,25+,28+,29-,30+,31+,33+,34-/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-pyridin-3-yloxypiperidin-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-pyridin-3-yloxypiperidin-1-yl)pentan-1-one has a molecular weight of 534.79 g/mol, XLogP of 6.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 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-pyridin-3-yloxypiperidin-1-yl)pentan-1-one is sourced from PubChem (CID 169312816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).