(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

C39H57N5O2 — CID 10349448

IUPAC(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
SMILESCCN(CC)c1ccc(N(CC)CC)c(N2CCN(CC(=O)[C@H]3[C@H](C)CC4C5CCC6=CC(=O)C=C[C@]6(C)C5=CC[C@@]43C)CC2)n1
InChIInChI=1S/C39H57N5O2/c1-8-42(9-2)33-14-15-35(43(10-3)11-4)40-37(33)44-22-20-41(21-23-44)26-34(46)36-27(5)24-32-30-13-12-28-25-29(45)16-18-38(28,6)31(30)17-19-39(32,36)7/h14-18,25,27,30,32,36H,8-13,19-24,26H2,1-7H3/t27-,30?,32?,36-,38+,39+/m1/s1
InChIKeyAURBBRTXTSQWSZ-UZJNKIHMSA-N
MW627.92 g/mol
LogP6.56
Rot. Bonds10

About (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

(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 (PubChem CID 10349448) has the molecular formula C39H57N5O2 and a molecular weight of 627.92 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10349448
Molecular FormulaC39H57N5O2
Molecular Weight627.92 g/mol
Exact Mass627.45
IUPAC Name(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
SMILESCCN(CC)c1ccc(N(CC)CC)c(N2CCN(CC(=O)[C@H]3[C@H](C)CC4C5CCC6=CC(=O)C=C[C@]6(C)C5=CC[C@@]43C)CC2)n1
InChIInChI=1S/C39H57N5O2/c1-8-42(9-2)33-14-15-35(43(10-3)11-4)40-37(33)44-22-20-41(21-23-44)26-34(46)36-27(5)24-32-30-13-12-28-25-29(45)16-18-38(28,6)31(30)17-19-39(32,36)7/h14-18,25,27,30,32,36H,8-13,19-24,26H2,1-7H3/t27-,30?,32?,36-,38+,39+/m1/s1
InChIKeyAURBBRTXTSQWSZ-UZJNKIHMSA-N
XLogP6.56
TPSA59.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.92
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

U-74500A
CID 107964
(10S,13S,16R,17S)-17-[2-[4-[5,6-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;(E)-but-2-enedioic acid
CID 44270158
(10S,13S,16R,17S)-17-[2-[4-[5,6-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 44270159
(E)-but-2-enedioic acid;(10S,13S,16R,17S)-17-[2-[4-[3-(ethylamino)-2-pyridinyl]piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 44270156
(10S,13S,16R,17S)-10,13,16-trimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 44270164
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione;hydrochloride
CID 54585599
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;hydrochloride
CID 54587605
21-(4(3,6-di-N-diethylamine-2-pyridinyl)-1-piperazinyl)-16-methylpregna-1,4,9(11)-triene-3,20-dione
CID 107965
U 74500E
CID 132472048
U 75412E
CID 6438403
21-(4-(5,6-Bis (diethyl-amino)-2-pyridinyl)-1-piperazinyl)-16-methyl-pregna-1,4,9(11)-triene-3,20-dione
CID 53641632
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 14307887

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN(CC)c1ccc(N(CC)CC)c(N2CCN(CC(=O)[C@H]3[C@H](C)CC4C5CCC6=CC(=O)C=C[C@]6(C)C5=CC[C@@]43C)CC2)n1.
What is the InChIKey of (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?
The InChIKey is AURBBRTXTSQWSZ-UZJNKIHMSA-N. The full InChI is InChI=1S/C39H57N5O2/c1-8-42(9-2)33-14-15-35(43(10-3)11-4)40-37(33)44-22-20-41(21-23-44)26-34(46)36-27(5)24-32-30-13-12-28-25-29(45)16-18-38(28,6)31(30)17-19-39(32,36)7/h14-18,25,27,30,32,36H,8-13,19-24,26H2,1-7H3/t27-,30?,32?,36-,38+,39+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 627.92 g/mol, XLogP of 6.56, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10349448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).