10,13-dimethyl-17-(4-pyrazin-2-ylbutan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;ethane

C29H48N2O — CID 145304055

IUPAC10,13-dimethyl-17-(4-pyrazin-2-ylbutan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;ethane
SMILESCC.CC(CCc1cnccn1)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C
InChIInChI=1S/C27H42N2O.C2H6/c1-18(4-6-20-17-28-14-15-29-20)23-8-9-24-22-7-5-19-16-21(30)10-12-26(19,2)25(22)11-13-27(23,24)3;1-2/h14-15,17-19,21-25,30H,4-13,16H2,1-3H3;1-2H3
InChIKeyAEGSPRXDEXPSFE-UHFFFAOYSA-N
MW440.72 g/mol
LogP7.09
Rot. Bonds4

About 10,13-dimethyl-17-(4-pyrazin-2-ylbutan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;ethane

10,13-dimethyl-17-(4-pyrazin-2-ylbutan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;ethane (PubChem CID 145304055) has the molecular formula C29H48N2O and a molecular weight of 440.72 g/mol. Its IUPAC name is 10,13-dimethyl-17-(4-pyrazin-2-ylbutan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;ethane.

Molecular Properties

Compound Name10,13-dimethyl-17-(4-pyrazin-2-ylbutan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;ethane
PubChem CID145304055
Molecular FormulaC29H48N2O
Molecular Weight440.72 g/mol
Exact Mass440.38
IUPAC Name10,13-dimethyl-17-(4-pyrazin-2-ylbutan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;ethane
SMILESCC.CC(CCc1cnccn1)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C
InChIInChI=1S/C27H42N2O.C2H6/c1-18(4-6-20-17-28-14-15-29-20)23-8-9-24-22-7-5-19-16-21(30)10-12-26(19,2)25(22)11-13-27(23,24)3;1-2/h14-15,17-19,21-25,30H,4-13,16H2,1-3H3;1-2H3
InChIKeyAEGSPRXDEXPSFE-UHFFFAOYSA-N
XLogP7.09
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.72
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 10,13-dimethyl-17-(4-pyrazin-2-ylbutan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;ethane with MolForge

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Related Compounds

(10S)-10,13-dimethyl-17-[(2S)-4-(1,3,5-triazin-2-yl)butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;ethane
CID 145304034
(3S,5S,10S,13R)-10,13-dimethyl-17-(5-methylhexan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 23424997
(3R,10S,13R)-10,13-dimethyl-17-pentan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70998507
(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 151305024
(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-(2,6-dimethylphenyl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 139376751
(3S,9S,13R,14S,17R)-17-[(2R)-5-hydroxyhexan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 163531547
(3R,5S)-17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 23425988
(3S,8R,10S,13R)-17-[(5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 46783688
(3S,5S,8R,9S,10S,13R,14S,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162919370
(3R,5S,8R,9R,10R,13S,14R,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 125029996
(3R,5R,10S,13R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 91750284
(5S,8R,9S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70575638

Frequently Asked Questions

What is the IUPAC name of 10,13-dimethyl-17-(4-pyrazin-2-ylbutan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;ethane?
The IUPAC name of 10,13-dimethyl-17-(4-pyrazin-2-ylbutan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;ethane (CID 145304055) is 10,13-dimethyl-17-(4-pyrazin-2-ylbutan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;ethane.
What is the SMILES notation for 10,13-dimethyl-17-(4-pyrazin-2-ylbutan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;ethane?
The canonical SMILES for 10,13-dimethyl-17-(4-pyrazin-2-ylbutan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;ethane is CC.CC(CCc1cnccn1)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C.
What is the InChIKey of 10,13-dimethyl-17-(4-pyrazin-2-ylbutan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;ethane?
The InChIKey is AEGSPRXDEXPSFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N2O.C2H6/c1-18(4-6-20-17-28-14-15-29-20)23-8-9-24-22-7-5-19-16-21(30)10-12-26(19,2)25(22)11-13-27(23,24)3;1-2/h14-15,17-19,21-25,30H,4-13,16H2,1-3H3;1-2H3.
What are the key properties of 10,13-dimethyl-17-(4-pyrazin-2-ylbutan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;ethane?
10,13-dimethyl-17-(4-pyrazin-2-ylbutan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;ethane has a molecular weight of 440.72 g/mol, XLogP of 7.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10,13-dimethyl-17-(4-pyrazin-2-ylbutan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;ethane is sourced from PubChem (CID 145304055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).