(8S,9S,10R,11R,13S,14S,17S)-17-[2-[4-[2,6-bis(diethylamino)pyrimidin-4-yl]piperazin-1-yl]acetyl]-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;dihydrochloride

C37H60Cl2N6O3 — CID 70427789

IUPAC(8S,9S,10R,11R,13S,14S,17S)-17-[2-[4-[2,6-bis(diethylamino)pyrimidin-4-yl]piperazin-1-yl]acetyl]-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;dihydrochloride
SMILESCCN(CC)c1cc(N2CCN(CC(=O)[C@H]3CC[C@H]4[C@@H]5CCC6=CC(=O)CC[C@]6(C)[C@H]5[C@H](O)C[C@]34C)CC2)nc(N(CC)CC)n1.Cl.Cl
InChIInChI=1S/C37H58N6O3.2ClH/c1-7-41(8-2)32-22-33(39-35(38-32)42(9-3)10-4)43-19-17-40(18-20-43)24-31(46)29-14-13-28-27-12-11-25-21-26(44)15-16-36(25,5)34(27)30(45)23-37(28,29)6;;/h21-22,27-30,34,45H,7-20,23-24H2,1-6H3;2*1H/t27-,28-,29+,30+,34+,36-,37-;;/m0../s1
InChIKeyWIABSCWUUYDLHF-QSRPFRPQSA-N
MW707.83 g/mol
LogP5.82
Rot. Bonds10

About (8S,9S,10R,11R,13S,14S,17S)-17-[2-[4-[2,6-bis(diethylamino)pyrimidin-4-yl]piperazin-1-yl]acetyl]-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;dihydrochloride

(8S,9S,10R,11R,13S,14S,17S)-17-[2-[4-[2,6-bis(diethylamino)pyrimidin-4-yl]piperazin-1-yl]acetyl]-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;dihydrochloride (PubChem CID 70427789) has the molecular formula C37H60Cl2N6O3 and a molecular weight of 707.83 g/mol. Its IUPAC name is (8S,9S,10R,11R,13S,14S,17S)-17-[2-[4-[2,6-bis(diethylamino)pyrimidin-4-yl]piperazin-1-yl]acetyl]-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;dihydrochloride.

Molecular Properties

Compound Name(8S,9S,10R,11R,13S,14S,17S)-17-[2-[4-[2,6-bis(diethylamino)pyrimidin-4-yl]piperazin-1-yl]acetyl]-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;dihydrochloride
PubChem CID70427789
Molecular FormulaC37H60Cl2N6O3
Molecular Weight707.83 g/mol
Exact Mass706.41
IUPAC Name(8S,9S,10R,11R,13S,14S,17S)-17-[2-[4-[2,6-bis(diethylamino)pyrimidin-4-yl]piperazin-1-yl]acetyl]-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;dihydrochloride
SMILESCCN(CC)c1cc(N2CCN(CC(=O)[C@H]3CC[C@H]4[C@@H]5CCC6=CC(=O)CC[C@]6(C)[C@H]5[C@H](O)C[C@]34C)CC2)nc(N(CC)CC)n1.Cl.Cl
InChIInChI=1S/C37H58N6O3.2ClH/c1-7-41(8-2)32-22-33(39-35(38-32)42(9-3)10-4)43-19-17-40(18-20-43)24-31(46)29-14-13-28-27-12-11-25-21-26(44)15-16-36(25,5)34(27)30(45)23-37(28,29)6;;/h21-22,27-30,34,45H,7-20,23-24H2,1-6H3;2*1H/t27-,28-,29+,30+,34+,36-,37-;;/m0../s1
InChIKeyWIABSCWUUYDLHF-QSRPFRPQSA-N
XLogP5.82
TPSA93.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.83
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (8S,9S,10R,11R,13S,14S,17S)-17-[2-[4-[2,6-bis(diethylamino)pyrimidin-4-yl]piperazin-1-yl]acetyl]-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;dihydrochloride with MolForge

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Related Compounds

(8S,9S,10R,13S,14S,17S)-17-[2-[4-[4,6-bis(diethylamino)-2-pyridinyl]piperazin-1-yl]acetyl]-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 57155057
11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;propanoic acid
CID 142544668
[2-[(17S)-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-methylprop-2-enoate
CID 144743582
(8S,9S,10R,13R,14S,17S)-17-ethyl-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 68595441
sodium 4-[2-(11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoate
CID 53463926
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-[(8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]oxane-2-carboxylic acid
CID 101482519
(8S,9S,10R,13S,14S,17S)-11-fluoro-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 70355241
(8S,9S,10R,11R,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 67793498
(8S,9R,10S,11S,13S,14S)-11-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 141178466
(17S)-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carbaldehyde
CID 89088966
(8R,9R,10R,11S,13R,14R,17R)-11-hydroxy-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 125027700
(8R,9R,10R,11S,13R,14R,17R)-11-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 125027699

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,11R,13S,14S,17S)-17-[2-[4-[2,6-bis(diethylamino)pyrimidin-4-yl]piperazin-1-yl]acetyl]-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;dihydrochloride?
The IUPAC name of (8S,9S,10R,11R,13S,14S,17S)-17-[2-[4-[2,6-bis(diethylamino)pyrimidin-4-yl]piperazin-1-yl]acetyl]-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;dihydrochloride (CID 70427789) is (8S,9S,10R,11R,13S,14S,17S)-17-[2-[4-[2,6-bis(diethylamino)pyrimidin-4-yl]piperazin-1-yl]acetyl]-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;dihydrochloride.
What is the SMILES notation for (8S,9S,10R,11R,13S,14S,17S)-17-[2-[4-[2,6-bis(diethylamino)pyrimidin-4-yl]piperazin-1-yl]acetyl]-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;dihydrochloride?
The canonical SMILES for (8S,9S,10R,11R,13S,14S,17S)-17-[2-[4-[2,6-bis(diethylamino)pyrimidin-4-yl]piperazin-1-yl]acetyl]-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;dihydrochloride is CCN(CC)c1cc(N2CCN(CC(=O)[C@H]3CC[C@H]4[C@@H]5CCC6=CC(=O)CC[C@]6(C)[C@H]5[C@H](O)C[C@]34C)CC2)nc(N(CC)CC)n1.Cl.Cl.
What is the InChIKey of (8S,9S,10R,11R,13S,14S,17S)-17-[2-[4-[2,6-bis(diethylamino)pyrimidin-4-yl]piperazin-1-yl]acetyl]-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;dihydrochloride?
The InChIKey is WIABSCWUUYDLHF-QSRPFRPQSA-N. The full InChI is InChI=1S/C37H58N6O3.2ClH/c1-7-41(8-2)32-22-33(39-35(38-32)42(9-3)10-4)43-19-17-40(18-20-43)24-31(46)29-14-13-28-27-12-11-25-21-26(44)15-16-36(25,5)34(27)30(45)23-37(28,29)6;;/h21-22,27-30,34,45H,7-20,23-24H2,1-6H3;2*1H/t27-,28-,29+,30+,34+,36-,37-;;/m0../s1.
What are the key properties of (8S,9S,10R,11R,13S,14S,17S)-17-[2-[4-[2,6-bis(diethylamino)pyrimidin-4-yl]piperazin-1-yl]acetyl]-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;dihydrochloride?
(8S,9S,10R,11R,13S,14S,17S)-17-[2-[4-[2,6-bis(diethylamino)pyrimidin-4-yl]piperazin-1-yl]acetyl]-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;dihydrochloride has a molecular weight of 707.83 g/mol, XLogP of 5.82, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,11R,13S,14S,17S)-17-[2-[4-[2,6-bis(diethylamino)pyrimidin-4-yl]piperazin-1-yl]acetyl]-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;dihydrochloride is sourced from PubChem (CID 70427789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).