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

C30H43N3O3 — CID 139363418

IUPAC1-[(3R,5S,8R,9S,10S,13S,14S,16R)-3-hydroxy-3,10,13,16-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(5-methoxybenzotriazol-2-yl)ethanone
SMILESCOc1ccc2nn(CC(=O)C3[C@H](C)C[C@H]4[C@@H]5CC[C@H]6C[C@](C)(O)CC[C@]6(C)[C@H]5CC[C@]34C)nc2c1
InChIInChI=1S/C30H43N3O3/c1-18-14-23-21-8-6-19-16-28(2,35)12-13-29(19,3)22(21)10-11-30(23,4)27(18)26(34)17-33-31-24-9-7-20(36-5)15-25(24)32-33/h7,9,15,18-19,21-23,27,35H,6,8,10-14,16-17H2,1-5H3/t18-,19+,21-,22+,23+,27?,28-,29+,30+/m1/s1
InChIKeyPEILHNXWIDANLE-FGWWXDBCSA-N
MW493.69 g/mol
LogP5.66
Rot. Bonds4

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

1-[(3R,5S,8R,9S,10S,13S,14S,16R)-3-hydroxy-3,10,13,16-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(5-methoxybenzotriazol-2-yl)ethanone (PubChem CID 139363418) has the molecular formula C30H43N3O3 and a molecular weight of 493.69 g/mol. Its IUPAC name is 1-[(3R,5S,8R,9S,10S,13S,14S,16R)-3-hydroxy-3,10,13,16-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(5-methoxybenzotriazol-2-yl)ethanone.

Molecular Properties

Compound Name1-[(3R,5S,8R,9S,10S,13S,14S,16R)-3-hydroxy-3,10,13,16-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(5-methoxybenzotriazol-2-yl)ethanone
PubChem CID139363418
Molecular FormulaC30H43N3O3
Molecular Weight493.69 g/mol
Exact Mass493.33
IUPAC Name1-[(3R,5S,8R,9S,10S,13S,14S,16R)-3-hydroxy-3,10,13,16-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(5-methoxybenzotriazol-2-yl)ethanone
SMILESCOc1ccc2nn(CC(=O)C3[C@H](C)C[C@H]4[C@@H]5CC[C@H]6C[C@](C)(O)CC[C@]6(C)[C@H]5CC[C@]34C)nc2c1
InChIInChI=1S/C30H43N3O3/c1-18-14-23-21-8-6-19-16-28(2,35)12-13-29(19,3)22(21)10-11-30(23,4)27(18)26(34)17-33-31-24-9-7-20(36-5)15-25(24)32-33/h7,9,15,18-19,21-23,27,35H,6,8,10-14,16-17H2,1-5H3/t18-,19+,21-,22+,23+,27?,28-,29+,30+/m1/s1
InChIKeyPEILHNXWIDANLE-FGWWXDBCSA-N
XLogP5.66
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.69
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5S,8R,9S,10S,13S,14S,16R)-3-hydroxy-3,10,13,16-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(5-methoxybenzotriazol-2-yl)ethanone?
The IUPAC name of 1-[(3R,5S,8R,9S,10S,13S,14S,16R)-3-hydroxy-3,10,13,16-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(5-methoxybenzotriazol-2-yl)ethanone (CID 139363418) is 1-[(3R,5S,8R,9S,10S,13S,14S,16R)-3-hydroxy-3,10,13,16-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(5-methoxybenzotriazol-2-yl)ethanone.
What is the SMILES notation for 1-[(3R,5S,8R,9S,10S,13S,14S,16R)-3-hydroxy-3,10,13,16-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(5-methoxybenzotriazol-2-yl)ethanone?
The canonical SMILES for 1-[(3R,5S,8R,9S,10S,13S,14S,16R)-3-hydroxy-3,10,13,16-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(5-methoxybenzotriazol-2-yl)ethanone is COc1ccc2nn(CC(=O)C3[C@H](C)C[C@H]4[C@@H]5CC[C@H]6C[C@](C)(O)CC[C@]6(C)[C@H]5CC[C@]34C)nc2c1.
What is the InChIKey of 1-[(3R,5S,8R,9S,10S,13S,14S,16R)-3-hydroxy-3,10,13,16-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(5-methoxybenzotriazol-2-yl)ethanone?
The InChIKey is PEILHNXWIDANLE-FGWWXDBCSA-N. The full InChI is InChI=1S/C30H43N3O3/c1-18-14-23-21-8-6-19-16-28(2,35)12-13-29(19,3)22(21)10-11-30(23,4)27(18)26(34)17-33-31-24-9-7-20(36-5)15-25(24)32-33/h7,9,15,18-19,21-23,27,35H,6,8,10-14,16-17H2,1-5H3/t18-,19+,21-,22+,23+,27?,28-,29+,30+/m1/s1.
What are the key properties of 1-[(3R,5S,8R,9S,10S,13S,14S,16R)-3-hydroxy-3,10,13,16-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(5-methoxybenzotriazol-2-yl)ethanone?
1-[(3R,5S,8R,9S,10S,13S,14S,16R)-3-hydroxy-3,10,13,16-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(5-methoxybenzotriazol-2-yl)ethanone has a molecular weight of 493.69 g/mol, XLogP of 5.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5S,8R,9S,10S,13S,14S,16R)-3-hydroxy-3,10,13,16-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(5-methoxybenzotriazol-2-yl)ethanone is sourced from PubChem (CID 139363418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).