1-[(3R,5S,8S,9S,10R,14S,17S)-10-(ethoxymethyl)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(5-methyltetrazol-2-yl)ethanone

C26H42N4O3 — CID 138660894

IUPAC1-[(3R,5S,8S,9S,10R,14S,17S)-10-(ethoxymethyl)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(5-methyltetrazol-2-yl)ethanone
SMILESCCOC[C@]12CC[C@@](C)(O)C[C@@H]1CC[C@H]1[C@@H]3CC[C@H](C(=O)Cn4nnc(C)n4)C3(C)CC[C@@H]12
InChIInChI=1S/C26H42N4O3/c1-5-33-16-26-13-12-24(3,32)14-18(26)6-7-19-20-8-9-22(25(20,4)11-10-21(19)26)23(31)15-30-28-17(2)27-29-30/h18-22,32H,5-16H2,1-4H3/t18-,19-,20-,21-,22+,24+,25?,26+/m0/s1
InChIKeyNOHDCSQMUXKJCH-SOWWOTPCSA-N
MW458.65 g/mol
LogP3.98
Rot. Bonds6

About 1-[(3R,5S,8S,9S,10R,14S,17S)-10-(ethoxymethyl)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(5-methyltetrazol-2-yl)ethanone

1-[(3R,5S,8S,9S,10R,14S,17S)-10-(ethoxymethyl)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(5-methyltetrazol-2-yl)ethanone (PubChem CID 138660894) has the molecular formula C26H42N4O3 and a molecular weight of 458.65 g/mol. Its IUPAC name is 1-[(3R,5S,8S,9S,10R,14S,17S)-10-(ethoxymethyl)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(5-methyltetrazol-2-yl)ethanone.

Molecular Properties

Compound Name1-[(3R,5S,8S,9S,10R,14S,17S)-10-(ethoxymethyl)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(5-methyltetrazol-2-yl)ethanone
PubChem CID138660894
Molecular FormulaC26H42N4O3
Molecular Weight458.65 g/mol
Exact Mass458.33
IUPAC Name1-[(3R,5S,8S,9S,10R,14S,17S)-10-(ethoxymethyl)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(5-methyltetrazol-2-yl)ethanone
SMILESCCOC[C@]12CC[C@@](C)(O)C[C@@H]1CC[C@H]1[C@@H]3CC[C@H](C(=O)Cn4nnc(C)n4)C3(C)CC[C@@H]12
InChIInChI=1S/C26H42N4O3/c1-5-33-16-26-13-12-24(3,32)14-18(26)6-7-19-20-8-9-22(25(20,4)11-10-21(19)26)23(31)15-30-28-17(2)27-29-30/h18-22,32H,5-16H2,1-4H3/t18-,19-,20-,21-,22+,24+,25?,26+/m0/s1
InChIKeyNOHDCSQMUXKJCH-SOWWOTPCSA-N
XLogP3.98
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.65
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[(3R,5S,8S,9S,10R,14S,17S)-10-(ethoxymethyl)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(5-methyltetrazol-2-yl)ethanone with MolForge

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Related Compounds

1-[10-(ethoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(5-methyltetrazol-2-yl)ethanone
CID 123408909
1-[(5S,8S,9S,10R,13S,14S,17S)-10-(ethoxymethyl)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 130378571
1-[(3R,5S,8S,9S,10R,13S,14S,17S)-10-(ethoxymethyl)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(N-methylanilino)ethanone
CID 134175054
1-[(3R,5S,8S,9S,10S,13S,14S,17S)-10-ethyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(triazol-2-yl)ethanone
CID 122471550
1-[(3R,5S,8S,9S,10S,13S,14S,17S)-3-(ethoxymethyl)-10-ethyl-3-hydroxy-13-methyl-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 142612900
1-[(3R,5R,8S,9S,10R,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(triazol-1-yl)ethanone
CID 138660891
1-[(3R,5S,8S,9S,10S,13S,14S,17S)-10-ethyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(3-methylpyrazol-1-yl)ethanone
CID 122471553
2-(4-fluoro-5-methylbenzotriazol-2-yl)-1-[(3R,5R,8S,9S,10R,13S,14S,17S)-3-hydroxy-3,13-dimethyl-10-(propan-2-yloxymethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 134237721
2-bromo-1-[(3R,5S,8S,9S,10R,13S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 144797541
2-bromo-1-[(3R,5S,8S,9S,10R,13S,14S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 156626717
2-(4,6-difluorobenzotriazol-2-yl)-1-[(3R,5S,8S,9S,10S,13S,14S,17S)-10-ethyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 122471685
2-(4,5-difluorobenzotriazol-2-yl)-1-[(3R,5R,8S,9S,10R,13S,14S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 163717827

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5S,8S,9S,10R,14S,17S)-10-(ethoxymethyl)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(5-methyltetrazol-2-yl)ethanone?
The IUPAC name of 1-[(3R,5S,8S,9S,10R,14S,17S)-10-(ethoxymethyl)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(5-methyltetrazol-2-yl)ethanone (CID 138660894) is 1-[(3R,5S,8S,9S,10R,14S,17S)-10-(ethoxymethyl)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(5-methyltetrazol-2-yl)ethanone.
What is the SMILES notation for 1-[(3R,5S,8S,9S,10R,14S,17S)-10-(ethoxymethyl)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(5-methyltetrazol-2-yl)ethanone?
The canonical SMILES for 1-[(3R,5S,8S,9S,10R,14S,17S)-10-(ethoxymethyl)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(5-methyltetrazol-2-yl)ethanone is CCOC[C@]12CC[C@@](C)(O)C[C@@H]1CC[C@H]1[C@@H]3CC[C@H](C(=O)Cn4nnc(C)n4)C3(C)CC[C@@H]12.
What is the InChIKey of 1-[(3R,5S,8S,9S,10R,14S,17S)-10-(ethoxymethyl)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(5-methyltetrazol-2-yl)ethanone?
The InChIKey is NOHDCSQMUXKJCH-SOWWOTPCSA-N. The full InChI is InChI=1S/C26H42N4O3/c1-5-33-16-26-13-12-24(3,32)14-18(26)6-7-19-20-8-9-22(25(20,4)11-10-21(19)26)23(31)15-30-28-17(2)27-29-30/h18-22,32H,5-16H2,1-4H3/t18-,19-,20-,21-,22+,24+,25?,26+/m0/s1.
What are the key properties of 1-[(3R,5S,8S,9S,10R,14S,17S)-10-(ethoxymethyl)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(5-methyltetrazol-2-yl)ethanone?
1-[(3R,5S,8S,9S,10R,14S,17S)-10-(ethoxymethyl)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(5-methyltetrazol-2-yl)ethanone has a molecular weight of 458.65 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5S,8S,9S,10R,14S,17S)-10-(ethoxymethyl)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(5-methyltetrazol-2-yl)ethanone is sourced from PubChem (CID 138660894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).