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

C27H43N3O4 — CID 154991471

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-[(5-methoxy-4-methyl-1,2,4-triazol-3-yl)oxy]ethanone
SMILESCOc1nnc(OCC(=O)[C@H]2CCC[C@H]3[C@@H]4CC[C@H]5C[C@](C)(O)CC[C@]5(C)[C@H]4CC[C@]23C)n1C
InChIInChI=1S/C27H43N3O4/c1-25(32)13-14-26(2)17(15-25)9-10-18-19-7-6-8-21(27(19,3)12-11-20(18)26)22(31)16-34-24-29-28-23(33-5)30(24)4/h17-21,32H,6-16H2,1-5H3/t17-,18-,19-,20-,21+,25+,26-,27-/m0/s1
InChIKeyWQBOKMMSEUPPGA-PLKTXCLGSA-N
MW473.66 g/mol
LogP4.57
Rot. Bonds5

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-[(5-methoxy-4-methyl-1,2,4-triazol-3-yl)oxy]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-[(5-methoxy-4-methyl-1,2,4-triazol-3-yl)oxy]ethanone (PubChem CID 154991471) has the molecular formula C27H43N3O4 and a molecular weight of 473.66 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-[(5-methoxy-4-methyl-1,2,4-triazol-3-yl)oxy]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-[(5-methoxy-4-methyl-1,2,4-triazol-3-yl)oxy]ethanone
PubChem CID154991471
Molecular FormulaC27H43N3O4
Molecular Weight473.66 g/mol
Exact Mass473.33
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-[(5-methoxy-4-methyl-1,2,4-triazol-3-yl)oxy]ethanone
SMILESCOc1nnc(OCC(=O)[C@H]2CCC[C@H]3[C@@H]4CC[C@H]5C[C@](C)(O)CC[C@]5(C)[C@H]4CC[C@]23C)n1C
InChIInChI=1S/C27H43N3O4/c1-25(32)13-14-26(2)17(15-25)9-10-18-19-7-6-8-21(27(19,3)12-11-20(18)26)22(31)16-34-24-29-28-23(33-5)30(24)4/h17-21,32H,6-16H2,1-5H3/t17-,18-,19-,20-,21+,25+,26-,27-/m0/s1
InChIKeyWQBOKMMSEUPPGA-PLKTXCLGSA-N
XLogP4.57
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.66
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(5-methoxy-4-methyl-1,2,4-triazol-3-yl)oxy]ethanone with MolForge

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Related Compounds

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
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-[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-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-[(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
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)-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[3,4-b]pyrazin-2-ylethanone
CID 166762947
[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-[2-[(3R)-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-oxoethyl]imidazole-4-carbonitrile
CID 166762958
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-(7-methoxybenzotriazol-1-yl)ethanone
CID 121292055
2-(4-acetyltriazol-1-yl)-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 130354357
1-[2-[(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]-2-oxoethyl]triazole-4-carboxylic acid
CID 121291942

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-[(5-methoxy-4-methyl-1,2,4-triazol-3-yl)oxy]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-[(5-methoxy-4-methyl-1,2,4-triazol-3-yl)oxy]ethanone (CID 154991471) 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-[(5-methoxy-4-methyl-1,2,4-triazol-3-yl)oxy]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-[(5-methoxy-4-methyl-1,2,4-triazol-3-yl)oxy]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-[(5-methoxy-4-methyl-1,2,4-triazol-3-yl)oxy]ethanone is COc1nnc(OCC(=O)[C@H]2CCC[C@H]3[C@@H]4CC[C@H]5C[C@](C)(O)CC[C@]5(C)[C@H]4CC[C@]23C)n1C.
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-[(5-methoxy-4-methyl-1,2,4-triazol-3-yl)oxy]ethanone?
The InChIKey is WQBOKMMSEUPPGA-PLKTXCLGSA-N. The full InChI is InChI=1S/C27H43N3O4/c1-25(32)13-14-26(2)17(15-25)9-10-18-19-7-6-8-21(27(19,3)12-11-20(18)26)22(31)16-34-24-29-28-23(33-5)30(24)4/h17-21,32H,6-16H2,1-5H3/t17-,18-,19-,20-,21+,25+,26-,27-/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-[(5-methoxy-4-methyl-1,2,4-triazol-3-yl)oxy]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-[(5-methoxy-4-methyl-1,2,4-triazol-3-yl)oxy]ethanone has a molecular weight of 473.66 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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-[(5-methoxy-4-methyl-1,2,4-triazol-3-yl)oxy]ethanone is sourced from PubChem (CID 154991471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).