(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

C28H47N3O — CID 145304034

IUPAC(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
SMILESCC.C[C@@H](CCc1ncncn1)C1CCC2C3CCC4CC(O)CC[C@]4(C)C3CCC21C
InChIInChI=1S/C26H41N3O.C2H6/c1-17(4-9-24-28-15-27-16-29-24)21-7-8-22-20-6-5-18-14-19(30)10-12-25(18,2)23(20)11-13-26(21,22)3;1-2/h15-23,30H,4-14H2,1-3H3;1-2H3/t17-,18?,19?,20?,21?,22?,23?,25-,26?;/m0./s1
InChIKeyYLVGJXMYVUDEQF-OPHDNOMKSA-N
MW441.70 g/mol
LogP6.49
Rot. Bonds4

About (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

(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 (PubChem CID 145304034) has the molecular formula C28H47N3O and a molecular weight of 441.70 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID145304034
Molecular FormulaC28H47N3O
Molecular Weight441.70 g/mol
Exact Mass441.37
IUPAC Name(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
SMILESCC.C[C@@H](CCc1ncncn1)C1CCC2C3CCC4CC(O)CC[C@]4(C)C3CCC21C
InChIInChI=1S/C26H41N3O.C2H6/c1-17(4-9-24-28-15-27-16-29-24)21-7-8-22-20-6-5-18-14-19(30)10-12-25(18,2)23(20)11-13-26(21,22)3;1-2/h15-23,30H,4-14H2,1-3H3;1-2H3/t17-,18?,19?,20?,21?,22?,23?,25-,26?;/m0./s1
InChIKeyYLVGJXMYVUDEQF-OPHDNOMKSA-N
XLogP6.49
TPSA58.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.70
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

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
(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
(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,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
(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
(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
(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
(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)-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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC.C[C@@H](CCc1ncncn1)C1CCC2C3CCC4CC(O)CC[C@]4(C)C3CCC21C.
What is the InChIKey of (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?
The InChIKey is YLVGJXMYVUDEQF-OPHDNOMKSA-N. The full InChI is InChI=1S/C26H41N3O.C2H6/c1-17(4-9-24-28-15-27-16-29-24)21-7-8-22-20-6-5-18-14-19(30)10-12-25(18,2)23(20)11-13-26(21,22)3;1-2/h15-23,30H,4-14H2,1-3H3;1-2H3/t17-,18?,19?,20?,21?,22?,23?,25-,26?;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 441.70 g/mol, XLogP of 6.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 145304034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).