(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-4-ylmethoxy)piperidin-1-yl]pentan-1-one

C35H52N2O3 — CID 169312087

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-4-ylmethoxy)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-(pyridin-4-ylmethoxy)piperidin-1-yl]pentan-1-one (PubChem CID 169312087) has the molecular formula C35H52N2O3 and a molecular weight of 548.81 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-4-ylmethoxy)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-(pyridin-4-ylmethoxy)piperidin-1-yl]pentan-1-one
• PubChem CID: 169312087
• Molecular Formula: C35H52N2O3
• Molecular Weight: 548.81 g/mol
• Exact Mass: 548.40
• 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-(pyridin-4-ylmethoxy)piperidin-1-yl]pentan-1-one
• SMILES: C[C@H](CCC(=O)N1CCC(OCc2ccncc2)CC1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C35H52N2O3/c1-24(4-9-33(39)37-20-14-28(15-21-37)40-23-25-12-18-36-19-13-25)30-7-8-31-29-6-5-26-22-27(38)10-16-34(26,2)32(29)11-17-35(30,31)3/h5,12-13,18-19,24,27-32,38H,4,6-11,14-17,20-23H2,1-3H3/t24-,27+,29+,30-,31+,32+,34+,35-/m1/s1
• InChIKey: QWSNOGOEEIWHOS-HQNYHPTBSA-N
• XLogP: 6.95
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.81
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

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-4-ylmethoxy)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-(pyridin-4-ylmethoxy)piperidin-1-yl]pentan-1-one (CID 169312087) 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-4-ylmethoxy)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-(pyridin-4-ylmethoxy)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-(pyridin-4-ylmethoxy)piperidin-1-yl]pentan-1-one is C[C@H](CCC(=O)N1CCC(OCc2ccncc2)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-4-ylmethoxy)piperidin-1-yl]pentan-1-one?

The InChIKey is QWSNOGOEEIWHOS-HQNYHPTBSA-N. The full InChI is InChI=1S/C35H52N2O3/c1-24(4-9-33(39)37-20-14-28(15-21-37)40-23-25-12-18-36-19-13-25)30-7-8-31-29-6-5-26-22-27(38)10-16-34(26,2)32(29)11-17-35(30,31)3/h5,12-13,18-19,24,27-32,38H,4,6-11,14-17,20-23H2,1-3H3/t24-,27+,29+,30-,31+,32+,34+,35-/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-4-ylmethoxy)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-(pyridin-4-ylmethoxy)piperidin-1-yl]pentan-1-one has a molecular weight of 548.81 g/mol, XLogP of 6.95, 7 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-4-ylmethoxy)piperidin-1-yl]pentan-1-one is sourced from PubChem (CID 169312087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).