acetylene;3-methoxy-13-methyl-2-piperazin-1-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol

C25H36N2O2 — CID 145409850

IUPACacetylene;3-methoxy-13-methyl-2-piperazin-1-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
SMILESC#C.COc1cc2c(cc1N1CCNCC1)C1CCC3(C)C(O)CCC3C1CC2
InChIInChI=1S/C23H34N2O2.C2H2/c1-23-8-7-16-17(19(23)5-6-22(23)26)4-3-15-13-21(27-2)20(14-18(15)16)25-11-9-24-10-12-25;1-2/h13-14,16-17,19,22,24,26H,3-12H2,1-2H3;1-2H
InChIKeyYQKFXEAEWWZOCJ-UHFFFAOYSA-N
MW396.58 g/mol
LogP3.57
Rot. Bonds2

About acetylene;3-methoxy-13-methyl-2-piperazin-1-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol

acetylene;3-methoxy-13-methyl-2-piperazin-1-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 145409850) has the molecular formula C25H36N2O2 and a molecular weight of 396.58 g/mol. Its IUPAC name is acetylene;3-methoxy-13-methyl-2-piperazin-1-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Nameacetylene;3-methoxy-13-methyl-2-piperazin-1-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
PubChem CID145409850
Molecular FormulaC25H36N2O2
Molecular Weight396.58 g/mol
Exact Mass396.28
IUPAC Nameacetylene;3-methoxy-13-methyl-2-piperazin-1-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
SMILESC#C.COc1cc2c(cc1N1CCNCC1)C1CCC3(C)C(O)CCC3C1CC2
InChIInChI=1S/C23H34N2O2.C2H2/c1-23-8-7-16-17(19(23)5-6-22(23)26)4-3-15-13-21(27-2)20(14-18(15)16)25-11-9-24-10-12-25;1-2/h13-14,16-17,19,22,24,26H,3-12H2,1-2H3;1-2H
InChIKeyYQKFXEAEWWZOCJ-UHFFFAOYSA-N
XLogP3.57
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.58
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze acetylene;3-methoxy-13-methyl-2-piperazin-1-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol with MolForge

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Related Compounds

(8S,9R,13R,14R,17R)-2,3-dimethoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 133126652
(8R,9S,13S,14S)-2-amino-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 11415389
(4R,7S,8S,11S,12R,20R,21S,24S,25S,28R)-7,25-dimethylheptacyclo[15.11.0.03,15.04,12.07,11.020,28.021,25]octacosa-1(17),2,15-triene-8,24-diol
CID 11761880
(8R,9S,13S,14S,17S)-3-butoxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 70796062
CID 169423931
CID 169423931
(8S,13R,14R,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 59912580
(8R,9S,13R,14S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 101235253
(13S,17S)-13-methyl-3-(2-piperazin-1-ylethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 11269132
(8R,9S,13S,14S,17R)-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 70187645
(8R,9S,13S,14S,17S)-13-methyl-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 10983460
[(8R,9S,13S,14S,17S)-17-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] N-acetylsulfamate
CID 67414045
(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carbaldehyde
CID 57220834

Frequently Asked Questions

What is the IUPAC name of acetylene;3-methoxy-13-methyl-2-piperazin-1-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
The IUPAC name of acetylene;3-methoxy-13-methyl-2-piperazin-1-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol (CID 145409850) is acetylene;3-methoxy-13-methyl-2-piperazin-1-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for acetylene;3-methoxy-13-methyl-2-piperazin-1-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
The canonical SMILES for acetylene;3-methoxy-13-methyl-2-piperazin-1-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol is C#C.COc1cc2c(cc1N1CCNCC1)C1CCC3(C)C(O)CCC3C1CC2.
What is the InChIKey of acetylene;3-methoxy-13-methyl-2-piperazin-1-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
The InChIKey is YQKFXEAEWWZOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O2.C2H2/c1-23-8-7-16-17(19(23)5-6-22(23)26)4-3-15-13-21(27-2)20(14-18(15)16)25-11-9-24-10-12-25;1-2/h13-14,16-17,19,22,24,26H,3-12H2,1-2H3;1-2H.
What are the key properties of acetylene;3-methoxy-13-methyl-2-piperazin-1-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
acetylene;3-methoxy-13-methyl-2-piperazin-1-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 396.58 g/mol, XLogP of 3.57, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;3-methoxy-13-methyl-2-piperazin-1-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 145409850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).