(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

C38H58ClN7O3 — CID 18658577

IUPAC(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
SMILESCCN(CC)c1nc(N2CCN(C)CC2)cc(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.Cl
InChIInChI=1S/C38H57N7O3.ClH/c1-6-43(7-2)35-39-33(44-20-16-41(5)17-21-44)25-34(40-35)45-22-18-42(19-23-45)26-32(47)38(48)15-12-31-29-9-8-27-24-28(46)10-13-36(27,3)30(29)11-14-37(31,38)4;/h11,24-25,29,31,48H,6-10,12-23,26H2,1-5H3;1H/t29-,31+,36+,37+,38+;/m1./s1
InChIKeyJNPQZTIMHZSIES-OXVFIOJXSA-N
MW696.38 g/mol
LogP4.37
Rot. Bonds8

About (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

(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 (PubChem CID 18658577) has the molecular formula C38H58ClN7O3 and a molecular weight of 696.38 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID18658577
Molecular FormulaC38H58ClN7O3
Molecular Weight696.38 g/mol
Exact Mass695.43
IUPAC Name(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
SMILESCCN(CC)c1nc(N2CCN(C)CC2)cc(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.Cl
InChIInChI=1S/C38H57N7O3.ClH/c1-6-43(7-2)35-39-33(44-20-16-41(5)17-21-44)25-34(40-35)45-22-18-42(19-23-45)26-32(47)38(48)15-12-31-29-9-8-27-24-28(46)10-13-36(27,3)30(29)11-14-37(31,38)4;/h11,24-25,29,31,48H,6-10,12-23,26H2,1-5H3;1H/t29-,31+,36+,37+,38+;/m1./s1
InChIKeyJNPQZTIMHZSIES-OXVFIOJXSA-N
XLogP4.37
TPSA96.35 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500696.38
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN(CC)c1nc(N2CCN(C)CC2)cc(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.Cl.
What is the InChIKey of (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?
The InChIKey is JNPQZTIMHZSIES-OXVFIOJXSA-N. The full InChI is InChI=1S/C38H57N7O3.ClH/c1-6-43(7-2)35-39-33(44-20-16-41(5)17-21-44)25-34(40-35)45-22-18-42(19-23-45)26-32(47)38(48)15-12-31-29-9-8-27-24-28(46)10-13-36(27,3)30(29)11-14-37(31,38)4;/h11,24-25,29,31,48H,6-10,12-23,26H2,1-5H3;1H/t29-,31+,36+,37+,38+;/m1./s1.
What are the key properties of (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?
(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 has a molecular weight of 696.38 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 18658577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).