(8S,10S,13S,14S,17R)-17-[2-[4-[6-(diethylamino)-3-(dimethylamino)-2-pyridinyl]piperazin-1-yl]acetyl]-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one

C36H53N5O3 — CID 14307823

IUPAC(8S,10S,13S,14S,17R)-17-[2-[4-[6-(diethylamino)-3-(dimethylamino)-2-pyridinyl]piperazin-1-yl]acetyl]-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCCN(CC)c1ccc(N(C)C)c(N2CCN(CC(=O)[C@@]3(O)CC[C@H]4[C@@H]5CCC6=CC(=O)CC[C@]6(C)C5=CC[C@@]43C)CC2)n1
InChIInChI=1S/C36H53N5O3/c1-7-40(8-2)32-12-11-30(38(5)6)33(37-32)41-21-19-39(20-22-41)24-31(43)36(44)18-15-29-27-10-9-25-23-26(42)13-16-34(25,3)28(27)14-17-35(29,36)4/h11-12,14,23,27,29,44H,7-10,13,15-22,24H2,1-6H3/t27-,29+,34+,35+,36+/m1/s1
InChIKeyLZPNOSMMWABEML-XJZGKCGISA-N
MW603.85 g/mol
LogP4.87
Rot. Bonds8

About (8S,10S,13S,14S,17R)-17-[2-[4-[6-(diethylamino)-3-(dimethylamino)-2-pyridinyl]piperazin-1-yl]acetyl]-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one

(8S,10S,13S,14S,17R)-17-[2-[4-[6-(diethylamino)-3-(dimethylamino)-2-pyridinyl]piperazin-1-yl]acetyl]-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 14307823) has the molecular formula C36H53N5O3 and a molecular weight of 603.85 g/mol. Its IUPAC name is (8S,10S,13S,14S,17R)-17-[2-[4-[6-(diethylamino)-3-(dimethylamino)-2-pyridinyl]piperazin-1-yl]acetyl]-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,10S,13S,14S,17R)-17-[2-[4-[6-(diethylamino)-3-(dimethylamino)-2-pyridinyl]piperazin-1-yl]acetyl]-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID14307823
Molecular FormulaC36H53N5O3
Molecular Weight603.85 g/mol
Exact Mass603.41
IUPAC Name(8S,10S,13S,14S,17R)-17-[2-[4-[6-(diethylamino)-3-(dimethylamino)-2-pyridinyl]piperazin-1-yl]acetyl]-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCCN(CC)c1ccc(N(C)C)c(N2CCN(CC(=O)[C@@]3(O)CC[C@H]4[C@@H]5CCC6=CC(=O)CC[C@]6(C)C5=CC[C@@]43C)CC2)n1
InChIInChI=1S/C36H53N5O3/c1-7-40(8-2)32-12-11-30(38(5)6)33(37-32)41-21-19-39(20-22-41)24-31(43)36(44)18-15-29-27-10-9-25-23-26(42)13-16-34(25,3)28(27)14-17-35(29,36)4/h11-12,14,23,27,29,44H,7-10,13,15-22,24H2,1-6H3/t27-,29+,34+,35+,36+/m1/s1
InChIKeyLZPNOSMMWABEML-XJZGKCGISA-N
XLogP4.87
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.85
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (8S,10S,13S,14S,17R)-17-[2-[4-[6-(diethylamino)-3-(dimethylamino)-2-pyridinyl]piperazin-1-yl]acetyl]-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(8S,10S,13S,14S,17R)-17-[2-[4-[2-(diethylamino)-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]acetyl]-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one;hydrochloride
CID 18658577
(8S,10S,13S,14S,17R)-17-[2-[4-(1-benzothiophen-2-yl)piperazin-1-yl]acetyl]-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 14307786
[2-[(13S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 149430130
[2-[(8S,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 125125699
(14S,17R)-17-hydroxy-17-(1-hydroxyethenyl)-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 157026681
(10S,13S,17R)-17-[2-(4-aminobutoxy)acetyl]-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 89458780
(10S,13S,16R,17S)-17-[2-[4-[3,6-bis(diethylamino)-2-pyridinyl]piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 10349448
[(8S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] hydrogen carbonate
CID 70608098
(8S,10S,13S,14R,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 125034741
17-(2-chloroacetyl)-16,17-dihydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 13066969
(8S,10R,13S,14S,17R)-17-(2-bromoacetyl)-17-hydroxy-6,10,13-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 88820634
(10S,13S,17R)-17-hydroxy-7,10,13-trimethyl-17-propanoyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 159420741

Frequently Asked Questions

What is the IUPAC name of (8S,10S,13S,14S,17R)-17-[2-[4-[6-(diethylamino)-3-(dimethylamino)-2-pyridinyl]piperazin-1-yl]acetyl]-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,10S,13S,14S,17R)-17-[2-[4-[6-(diethylamino)-3-(dimethylamino)-2-pyridinyl]piperazin-1-yl]acetyl]-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one (CID 14307823) is (8S,10S,13S,14S,17R)-17-[2-[4-[6-(diethylamino)-3-(dimethylamino)-2-pyridinyl]piperazin-1-yl]acetyl]-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,10S,13S,14S,17R)-17-[2-[4-[6-(diethylamino)-3-(dimethylamino)-2-pyridinyl]piperazin-1-yl]acetyl]-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,10S,13S,14S,17R)-17-[2-[4-[6-(diethylamino)-3-(dimethylamino)-2-pyridinyl]piperazin-1-yl]acetyl]-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one is CCN(CC)c1ccc(N(C)C)c(N2CCN(CC(=O)[C@@]3(O)CC[C@H]4[C@@H]5CCC6=CC(=O)CC[C@]6(C)C5=CC[C@@]43C)CC2)n1.
What is the InChIKey of (8S,10S,13S,14S,17R)-17-[2-[4-[6-(diethylamino)-3-(dimethylamino)-2-pyridinyl]piperazin-1-yl]acetyl]-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is LZPNOSMMWABEML-XJZGKCGISA-N. The full InChI is InChI=1S/C36H53N5O3/c1-7-40(8-2)32-12-11-30(38(5)6)33(37-32)41-21-19-39(20-22-41)24-31(43)36(44)18-15-29-27-10-9-25-23-26(42)13-16-34(25,3)28(27)14-17-35(29,36)4/h11-12,14,23,27,29,44H,7-10,13,15-22,24H2,1-6H3/t27-,29+,34+,35+,36+/m1/s1.
What are the key properties of (8S,10S,13S,14S,17R)-17-[2-[4-[6-(diethylamino)-3-(dimethylamino)-2-pyridinyl]piperazin-1-yl]acetyl]-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one?
(8S,10S,13S,14S,17R)-17-[2-[4-[6-(diethylamino)-3-(dimethylamino)-2-pyridinyl]piperazin-1-yl]acetyl]-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 603.85 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,10S,13S,14S,17R)-17-[2-[4-[6-(diethylamino)-3-(dimethylamino)-2-pyridinyl]piperazin-1-yl]acetyl]-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 14307823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).