3,3-dimethylbut-1-yne;17-hydroxy-13-methyl-11-(4-morpholin-4-ylphenyl)-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one

C34H47NO3 — CID 142320847

IUPAC3,3-dimethylbut-1-yne;17-hydroxy-13-methyl-11-(4-morpholin-4-ylphenyl)-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC#CC(C)(C)C.CC12CC(c3ccc(N4CCOCC4)cc3)C3C4CCC(=O)C=C4CCC3C1CCC2O
InChIInChI=1S/C28H37NO3.C6H10/c1-28-17-24(18-2-5-20(6-3-18)29-12-14-32-15-13-29)27-22-9-7-21(30)16-19(22)4-8-23(27)25(28)10-11-26(28)31;1-5-6(2,3)4/h2-3,5-6,16,22-27,31H,4,7-15,17H2,1H3;1H,2-4H3
InChIKeySRHNWUMTXWKSNA-UHFFFAOYSA-N
MW517.75 g/mol
LogP6.39
Rot. Bonds2

About 3,3-dimethylbut-1-yne;17-hydroxy-13-methyl-11-(4-morpholin-4-ylphenyl)-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one

3,3-dimethylbut-1-yne;17-hydroxy-13-methyl-11-(4-morpholin-4-ylphenyl)-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 142320847) has the molecular formula C34H47NO3 and a molecular weight of 517.75 g/mol. Its IUPAC name is 3,3-dimethylbut-1-yne;17-hydroxy-13-methyl-11-(4-morpholin-4-ylphenyl)-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name3,3-dimethylbut-1-yne;17-hydroxy-13-methyl-11-(4-morpholin-4-ylphenyl)-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID142320847
Molecular FormulaC34H47NO3
Molecular Weight517.75 g/mol
Exact Mass517.36
IUPAC Name3,3-dimethylbut-1-yne;17-hydroxy-13-methyl-11-(4-morpholin-4-ylphenyl)-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC#CC(C)(C)C.CC12CC(c3ccc(N4CCOCC4)cc3)C3C4CCC(=O)C=C4CCC3C1CCC2O
InChIInChI=1S/C28H37NO3.C6H10/c1-28-17-24(18-2-5-20(6-3-18)29-12-14-32-15-13-29)27-22-9-7-21(30)16-19(22)4-8-23(27)25(28)10-11-26(28)31;1-5-6(2,3)4/h2-3,5-6,16,22-27,31H,4,7-15,17H2,1H3;1H,2-4H3
InChIKeySRHNWUMTXWKSNA-UHFFFAOYSA-N
XLogP6.39
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.75
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3,3-dimethylbut-1-yne;17-hydroxy-13-methyl-11-(4-morpholin-4-ylphenyl)-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(8R,11S,13S,17S)-17-acetyl-11-[4-(dimethylamino)phenyl]-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 176554210
3,3-dimethylbut-1-yne;17-hydroxy-13-methyl-11-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 145342532
(8R,9S,10R,13S,14R,17R)-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 7048586
(8R,9S,10S,13S,14S,17R)-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11875292
ethane;17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 157026706
11-[4-(dimethylamino)phenyl]-13-methyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 22105371
(8S,9S,10R,11R,13S,14S,17S)-13-ethyl-11,17-dihydroxy-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11822863
[4-[(8R,9S,10R,11S,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-11-yl]phenyl]carbamic acid
CID 139299876
11-(4-tert-butylphenyl)-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;3,3-dimethylbut-1-yne
CID 145342646
(8R,9S,10R,11S,13S,14S,17S)-11-(1,3-benzodioxol-5-yl)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 134415623
(8R,9S,10R,11S,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 67749889
(8R,9S,10R,11S,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-11-[3-fluoro-4-(2-methylpropyl)phenyl]-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 162030881

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbut-1-yne;17-hydroxy-13-methyl-11-(4-morpholin-4-ylphenyl)-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of 3,3-dimethylbut-1-yne;17-hydroxy-13-methyl-11-(4-morpholin-4-ylphenyl)-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (CID 142320847) is 3,3-dimethylbut-1-yne;17-hydroxy-13-methyl-11-(4-morpholin-4-ylphenyl)-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for 3,3-dimethylbut-1-yne;17-hydroxy-13-methyl-11-(4-morpholin-4-ylphenyl)-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for 3,3-dimethylbut-1-yne;17-hydroxy-13-methyl-11-(4-morpholin-4-ylphenyl)-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is C#CC(C)(C)C.CC12CC(c3ccc(N4CCOCC4)cc3)C3C4CCC(=O)C=C4CCC3C1CCC2O.
What is the InChIKey of 3,3-dimethylbut-1-yne;17-hydroxy-13-methyl-11-(4-morpholin-4-ylphenyl)-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is SRHNWUMTXWKSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37NO3.C6H10/c1-28-17-24(18-2-5-20(6-3-18)29-12-14-32-15-13-29)27-22-9-7-21(30)16-19(22)4-8-23(27)25(28)10-11-26(28)31;1-5-6(2,3)4/h2-3,5-6,16,22-27,31H,4,7-15,17H2,1H3;1H,2-4H3.
What are the key properties of 3,3-dimethylbut-1-yne;17-hydroxy-13-methyl-11-(4-morpholin-4-ylphenyl)-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
3,3-dimethylbut-1-yne;17-hydroxy-13-methyl-11-(4-morpholin-4-ylphenyl)-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 517.75 g/mol, XLogP of 6.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbut-1-yne;17-hydroxy-13-methyl-11-(4-morpholin-4-ylphenyl)-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 142320847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).