10,13-dimethyl-16-(4-methylpiperazin-1-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol

C24H40N2O2 — CID 3810075

IUPAC10,13-dimethyl-16-(4-methylpiperazin-1-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
SMILESCN1CCN(C2CC3C4CC=C5CC(O)CCC5(C)C4CCC3(C)C2O)CC1
InChIInChI=1S/C24H40N2O2/c1-23-8-6-17(27)14-16(23)4-5-18-19(23)7-9-24(2)20(18)15-21(22(24)28)26-12-10-25(3)11-13-26/h4,17-22,27-28H,5-15H2,1-3H3
InChIKeyRKWUYOJWRZWYOD-UHFFFAOYSA-N
MW388.60 g/mol
LogP2.90
Rot. Bonds1

About 10,13-dimethyl-16-(4-methylpiperazin-1-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol

10,13-dimethyl-16-(4-methylpiperazin-1-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 3810075) has the molecular formula C24H40N2O2 and a molecular weight of 388.60 g/mol. Its IUPAC name is 10,13-dimethyl-16-(4-methylpiperazin-1-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name10,13-dimethyl-16-(4-methylpiperazin-1-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
PubChem CID3810075
Molecular FormulaC24H40N2O2
Molecular Weight388.60 g/mol
Exact Mass388.31
IUPAC Name10,13-dimethyl-16-(4-methylpiperazin-1-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
SMILESCN1CCN(C2CC3C4CC=C5CC(O)CCC5(C)C4CCC3(C)C2O)CC1
InChIInChI=1S/C24H40N2O2/c1-23-8-6-17(27)14-16(23)4-5-18-19(23)7-9-24(2)20(18)15-21(22(24)28)26-12-10-25(3)11-13-26/h4,17-22,27-28H,5-15H2,1-3H3
InChIKeyRKWUYOJWRZWYOD-UHFFFAOYSA-N
XLogP2.90
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.60
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 10,13-dimethyl-16-(4-methylpiperazin-1-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol with MolForge

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Related Compounds

1-[(3R,8S,9S,10R,13S,14S,16R,17R)-16-(aziridin-1-yl)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 99568289
(3R,10R,13S,16S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16,17-triol
CID 53481647
(8R,9R,10R,13S,14S)-10,13-dimethyl-17-pyrrolidin-1-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
CID 67024815
(3S,8R,9S,10R,13S,14S,16S,17R)-17-amino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
CID 24833712
(3R,8R,9S,10R,13R,14R,16S,17R)-17-amino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
CID 163124118
(3S,8R,9S,10R,13S,14S,16S,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16,17-triol;sulfuric acid
CID 155342025
(3S,10R,13S,16R)-3,16-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 70907795
(3S,8R,9R,10R,13S,14R,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 11872753
(3R,8R,9S,10R,13R,14R,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 968809
(3S,8R,9R,10R,13R,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 163018791
(3S,8S,9S,10R,13S,14S,17R)-17-ethyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
CID 154271815
(1S,2S,4R,8S,9S,12S,13R,16S)-7,9,13-trimethyl-5-phenyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-ol
CID 132514309

Frequently Asked Questions

What is the IUPAC name of 10,13-dimethyl-16-(4-methylpiperazin-1-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of 10,13-dimethyl-16-(4-methylpiperazin-1-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol (CID 3810075) is 10,13-dimethyl-16-(4-methylpiperazin-1-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for 10,13-dimethyl-16-(4-methylpiperazin-1-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for 10,13-dimethyl-16-(4-methylpiperazin-1-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol is CN1CCN(C2CC3C4CC=C5CC(O)CCC5(C)C4CCC3(C)C2O)CC1.
What is the InChIKey of 10,13-dimethyl-16-(4-methylpiperazin-1-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is RKWUYOJWRZWYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N2O2/c1-23-8-6-17(27)14-16(23)4-5-18-19(23)7-9-24(2)20(18)15-21(22(24)28)26-12-10-25(3)11-13-26/h4,17-22,27-28H,5-15H2,1-3H3.
What are the key properties of 10,13-dimethyl-16-(4-methylpiperazin-1-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?
10,13-dimethyl-16-(4-methylpiperazin-1-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 388.60 g/mol, XLogP of 2.90, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10,13-dimethyl-16-(4-methylpiperazin-1-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 3810075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).