1-[(1S,4aS,4bR,6aS,8R,10aS,10bS,12aS)-8-hydroxy-8,10a,12a-trimethyl-2,3,4,4a,4b,5,6,6a,7,9,10,10b,11,12-tetradecahydro-1H-chrysen-1-yl]-2-(1H-1,2,4-triazol-5-yloxy)ethanone

C25H39N3O3 — CID 154991456

IUPAC1-[(1S,4aS,4bR,6aS,8R,10aS,10bS,12aS)-8-hydroxy-8,10a,12a-trimethyl-2,3,4,4a,4b,5,6,6a,7,9,10,10b,11,12-tetradecahydro-1H-chrysen-1-yl]-2-(1H-1,2,4-triazol-5-yloxy)ethanone
SMILESC[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)COc4ncn[nH]4)CCC[C@@H]32)C1
InChIInChI=1S/C25H39N3O3/c1-23(30)11-12-24(2)16(13-23)7-8-17-18-5-4-6-20(25(18,3)10-9-19(17)24)21(29)14-31-22-26-15-27-28-22/h15-20,30H,4-14H2,1-3H3,(H,26,27,28)/t16-,17-,18-,19-,20+,23+,24-,25-/m0/s1
InChIKeyUWQCWGQMNMLEAA-QCTCPQKBSA-N
MW429.61 g/mol
LogP4.55
Rot. Bonds4

About 1-[(1S,4aS,4bR,6aS,8R,10aS,10bS,12aS)-8-hydroxy-8,10a,12a-trimethyl-2,3,4,4a,4b,5,6,6a,7,9,10,10b,11,12-tetradecahydro-1H-chrysen-1-yl]-2-(1H-1,2,4-triazol-5-yloxy)ethanone

1-[(1S,4aS,4bR,6aS,8R,10aS,10bS,12aS)-8-hydroxy-8,10a,12a-trimethyl-2,3,4,4a,4b,5,6,6a,7,9,10,10b,11,12-tetradecahydro-1H-chrysen-1-yl]-2-(1H-1,2,4-triazol-5-yloxy)ethanone (PubChem CID 154991456) has the molecular formula C25H39N3O3 and a molecular weight of 429.61 g/mol. Its IUPAC name is 1-[(1S,4aS,4bR,6aS,8R,10aS,10bS,12aS)-8-hydroxy-8,10a,12a-trimethyl-2,3,4,4a,4b,5,6,6a,7,9,10,10b,11,12-tetradecahydro-1H-chrysen-1-yl]-2-(1H-1,2,4-triazol-5-yloxy)ethanone.

Molecular Properties

Compound Name1-[(1S,4aS,4bR,6aS,8R,10aS,10bS,12aS)-8-hydroxy-8,10a,12a-trimethyl-2,3,4,4a,4b,5,6,6a,7,9,10,10b,11,12-tetradecahydro-1H-chrysen-1-yl]-2-(1H-1,2,4-triazol-5-yloxy)ethanone
PubChem CID154991456
Molecular FormulaC25H39N3O3
Molecular Weight429.61 g/mol
Exact Mass429.30
IUPAC Name1-[(1S,4aS,4bR,6aS,8R,10aS,10bS,12aS)-8-hydroxy-8,10a,12a-trimethyl-2,3,4,4a,4b,5,6,6a,7,9,10,10b,11,12-tetradecahydro-1H-chrysen-1-yl]-2-(1H-1,2,4-triazol-5-yloxy)ethanone
SMILESC[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)COc4ncn[nH]4)CCC[C@@H]32)C1
InChIInChI=1S/C25H39N3O3/c1-23(30)11-12-24(2)16(13-23)7-8-17-18-5-4-6-20(25(18,3)10-9-19(17)24)21(29)14-31-22-26-15-27-28-22/h15-20,30H,4-14H2,1-3H3,(H,26,27,28)/t16-,17-,18-,19-,20+,23+,24-,25-/m0/s1
InChIKeyUWQCWGQMNMLEAA-QCTCPQKBSA-N
XLogP4.55
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.61
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(1S,4aS,4bR,6aS,8R,10aS,10bS,12aS)-8-hydroxy-8,10a,12a-trimethyl-2,3,4,4a,4b,5,6,6a,7,9,10,10b,11,12-tetradecahydro-1H-chrysen-1-yl]-2-(1H-1,2,4-triazol-5-yloxy)ethanone with MolForge

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Related Compounds

1-[(8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(1H-1,2,4-triazol-5-yl)ethanone
CID 70249446
1-[(1S,4aS,4bR,6aS,8R,10aS,10bS,12aS)-8-hydroxy-8,10a,12a-trimethyl-2,3,4,4a,4b,5,6,6a,7,9,10,10b,11,12-tetradecahydro-1H-chrysen-1-yl]-2-[(5-methoxy-4-methyl-1,2,4-triazol-3-yl)oxy]ethanone
CID 154991471
1-[(1S,4aS,4bR,6aS,8R,10aS,10bS,12aS)-8-hydroxy-8,10a,12a-trimethyl-2,3,4,4a,4b,5,6,6a,7,9,10,10b,11,12-tetradecahydro-1H-chrysen-1-yl]-2-(1,3-benzoxazol-2-yloxy)ethanone
CID 154991448
1-[(1S,4aS,4bR,6aS,8R,10aS,10bS,12aS)-8-hydroxy-8,10a,12a-trimethyl-2,3,4,4a,4b,5,6,6a,7,9,10,10b,11,12-tetradecahydro-1H-chrysen-1-yl]-2-thiophen-2-ylsulfanylethanone
CID 154991391
2-hydroxy-1-[(3R,8R,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 158918844
1-[2-[(1S,4aS,4bR,6aS,8R,10aS,10bS,12aS)-8-hydroxy-8,10a,12a-trimethyl-2,3,4,4a,4b,5,6,6a,7,9,10,10b,11,12-tetradecahydro-1H-chrysen-1-yl]-2-oxoethyl]pyrazole-3-carbonitrile
CID 154991410
[2-[(3R,10S,13S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]methylphosphonic acid
CID 162458903
1-[(3R,5R,8R,9S,10S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-phenylethanone
CID 166762989
1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(5-methyltetrazol-1-yl)ethanone
CID 121291926
1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 11537287
1-[(3R,10S,13S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 45006147
1-[(3R,5S,8R,9S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-pyrazolo[4,5-b]pyridin-1-ylethanone
CID 175637491

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4aS,4bR,6aS,8R,10aS,10bS,12aS)-8-hydroxy-8,10a,12a-trimethyl-2,3,4,4a,4b,5,6,6a,7,9,10,10b,11,12-tetradecahydro-1H-chrysen-1-yl]-2-(1H-1,2,4-triazol-5-yloxy)ethanone?
The IUPAC name of 1-[(1S,4aS,4bR,6aS,8R,10aS,10bS,12aS)-8-hydroxy-8,10a,12a-trimethyl-2,3,4,4a,4b,5,6,6a,7,9,10,10b,11,12-tetradecahydro-1H-chrysen-1-yl]-2-(1H-1,2,4-triazol-5-yloxy)ethanone (CID 154991456) is 1-[(1S,4aS,4bR,6aS,8R,10aS,10bS,12aS)-8-hydroxy-8,10a,12a-trimethyl-2,3,4,4a,4b,5,6,6a,7,9,10,10b,11,12-tetradecahydro-1H-chrysen-1-yl]-2-(1H-1,2,4-triazol-5-yloxy)ethanone.
What is the SMILES notation for 1-[(1S,4aS,4bR,6aS,8R,10aS,10bS,12aS)-8-hydroxy-8,10a,12a-trimethyl-2,3,4,4a,4b,5,6,6a,7,9,10,10b,11,12-tetradecahydro-1H-chrysen-1-yl]-2-(1H-1,2,4-triazol-5-yloxy)ethanone?
The canonical SMILES for 1-[(1S,4aS,4bR,6aS,8R,10aS,10bS,12aS)-8-hydroxy-8,10a,12a-trimethyl-2,3,4,4a,4b,5,6,6a,7,9,10,10b,11,12-tetradecahydro-1H-chrysen-1-yl]-2-(1H-1,2,4-triazol-5-yloxy)ethanone is C[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)COc4ncn[nH]4)CCC[C@@H]32)C1.
What is the InChIKey of 1-[(1S,4aS,4bR,6aS,8R,10aS,10bS,12aS)-8-hydroxy-8,10a,12a-trimethyl-2,3,4,4a,4b,5,6,6a,7,9,10,10b,11,12-tetradecahydro-1H-chrysen-1-yl]-2-(1H-1,2,4-triazol-5-yloxy)ethanone?
The InChIKey is UWQCWGQMNMLEAA-QCTCPQKBSA-N. The full InChI is InChI=1S/C25H39N3O3/c1-23(30)11-12-24(2)16(13-23)7-8-17-18-5-4-6-20(25(18,3)10-9-19(17)24)21(29)14-31-22-26-15-27-28-22/h15-20,30H,4-14H2,1-3H3,(H,26,27,28)/t16-,17-,18-,19-,20+,23+,24-,25-/m0/s1.
What are the key properties of 1-[(1S,4aS,4bR,6aS,8R,10aS,10bS,12aS)-8-hydroxy-8,10a,12a-trimethyl-2,3,4,4a,4b,5,6,6a,7,9,10,10b,11,12-tetradecahydro-1H-chrysen-1-yl]-2-(1H-1,2,4-triazol-5-yloxy)ethanone?
1-[(1S,4aS,4bR,6aS,8R,10aS,10bS,12aS)-8-hydroxy-8,10a,12a-trimethyl-2,3,4,4a,4b,5,6,6a,7,9,10,10b,11,12-tetradecahydro-1H-chrysen-1-yl]-2-(1H-1,2,4-triazol-5-yloxy)ethanone has a molecular weight of 429.61 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4aS,4bR,6aS,8R,10aS,10bS,12aS)-8-hydroxy-8,10a,12a-trimethyl-2,3,4,4a,4b,5,6,6a,7,9,10,10b,11,12-tetradecahydro-1H-chrysen-1-yl]-2-(1H-1,2,4-triazol-5-yloxy)ethanone is sourced from PubChem (CID 154991456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).