1-[(1R,2S,10S,12S,13R,16R,18R)-16-hydroxy-1,13,17,17-tetramethyl-9-azapentacyclo[10.8.0.02,10.03,8.013,18]icosa-3,5,7-trien-9-yl]ethanone

C25H35NO2 — CID 46871720

IUPAC1-[(1R,2S,10S,12S,13R,16R,18R)-16-hydroxy-1,13,17,17-tetramethyl-9-azapentacyclo[10.8.0.02,10.03,8.013,18]icosa-3,5,7-trien-9-yl]ethanone
SMILESCC(=O)N1c2ccccc2[C@H]2[C@@H]1C[C@@H]1[C@@]2(C)CC[C@H]2C(C)(C)[C@H](O)CC[C@]12C
InChIInChI=1S/C25H35NO2/c1-15(27)26-17-9-7-6-8-16(17)22-18(26)14-20-24(4)13-11-21(28)23(2,3)19(24)10-12-25(20,22)5/h6-9,18-22,28H,10-14H2,1-5H3/t18-,19-,20-,21+,22-,24-,25+/m0/s1
InChIKeyOGSHVAKUSGJWTH-FQBMDWTRSA-N
MW381.56 g/mol
LogP5.13
Rot. Bonds

About 1-[(1R,2S,10S,12S,13R,16R,18R)-16-hydroxy-1,13,17,17-tetramethyl-9-azapentacyclo[10.8.0.02,10.03,8.013,18]icosa-3,5,7-trien-9-yl]ethanone

1-[(1R,2S,10S,12S,13R,16R,18R)-16-hydroxy-1,13,17,17-tetramethyl-9-azapentacyclo[10.8.0.02,10.03,8.013,18]icosa-3,5,7-trien-9-yl]ethanone (PubChem CID 46871720) has the molecular formula C25H35NO2 and a molecular weight of 381.56 g/mol. Its IUPAC name is 1-[(1R,2S,10S,12S,13R,16R,18R)-16-hydroxy-1,13,17,17-tetramethyl-9-azapentacyclo[10.8.0.02,10.03,8.013,18]icosa-3,5,7-trien-9-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,2S,10S,12S,13R,16R,18R)-16-hydroxy-1,13,17,17-tetramethyl-9-azapentacyclo[10.8.0.02,10.03,8.013,18]icosa-3,5,7-trien-9-yl]ethanone
PubChem CID46871720
Molecular FormulaC25H35NO2
Molecular Weight381.56 g/mol
Exact Mass381.27
IUPAC Name1-[(1R,2S,10S,12S,13R,16R,18R)-16-hydroxy-1,13,17,17-tetramethyl-9-azapentacyclo[10.8.0.02,10.03,8.013,18]icosa-3,5,7-trien-9-yl]ethanone
SMILESCC(=O)N1c2ccccc2[C@H]2[C@@H]1C[C@@H]1[C@@]2(C)CC[C@H]2C(C)(C)[C@H](O)CC[C@]12C
InChIInChI=1S/C25H35NO2/c1-15(27)26-17-9-7-6-8-16(17)22-18(26)14-20-24(4)13-11-21(28)23(2,3)19(24)10-12-25(20,22)5/h6-9,18-22,28H,10-14H2,1-5H3/t18-,19-,20-,21+,22-,24-,25+/m0/s1
InChIKeyOGSHVAKUSGJWTH-FQBMDWTRSA-N
XLogP5.13
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.56
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(1R,2S,10S,12S,13R,16R,18R)-16-hydroxy-1,13,17,17-tetramethyl-9-azapentacyclo[10.8.0.02,10.03,8.013,18]icosa-3,5,7-trien-9-yl]ethanone with MolForge

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Related Compounds

(1R,2S,10S,12S,13R,16R,18R)-1,13,17,17-tetramethyl-9-azapentacyclo[10.8.0.02,10.03,8.013,18]icosa-3,5,7-trien-16-ol
CID 46871719
(4R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one
CID 167510256
(4R)-1-(5-methyl-2,3-dihydroindol-1-yl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one
CID 167509710
(4R)-1-(2,3-dihydroindol-1-yl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one
CID 167509988
1,13,17,17-Tetramethyl-9-azapentacyclo[10.8.0.02,10.03,8.013,18]icosa-3,5,7-trien-16-ol
CID 13819235
(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(7-fluoro-2,3-dihydroindol-1-yl)pentan-1-one
CID 167509666
1-(7-fluoro-5-methyl-2,3-dihydroindol-1-yl)-4-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butan-1-one
CID 167509672
(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-fluoro-2,3-dihydroindol-1-yl)pentan-1-one
CID 167509674
(4R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-12-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexan-1-one
CID 167509695
1-(6-fluoro-2,3-dihydroindol-1-yl)-4-[(3R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butan-1-one
CID 167509717
1-(4,6-difluoro-2,3-dihydroindol-1-yl)-4-[(3R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butan-1-one
CID 167509725
(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(6-fluoro-2,3-dihydroindol-1-yl)pentan-1-one
CID 167509726

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,10S,12S,13R,16R,18R)-16-hydroxy-1,13,17,17-tetramethyl-9-azapentacyclo[10.8.0.02,10.03,8.013,18]icosa-3,5,7-trien-9-yl]ethanone?
The IUPAC name of 1-[(1R,2S,10S,12S,13R,16R,18R)-16-hydroxy-1,13,17,17-tetramethyl-9-azapentacyclo[10.8.0.02,10.03,8.013,18]icosa-3,5,7-trien-9-yl]ethanone (CID 46871720) is 1-[(1R,2S,10S,12S,13R,16R,18R)-16-hydroxy-1,13,17,17-tetramethyl-9-azapentacyclo[10.8.0.02,10.03,8.013,18]icosa-3,5,7-trien-9-yl]ethanone.
What is the SMILES notation for 1-[(1R,2S,10S,12S,13R,16R,18R)-16-hydroxy-1,13,17,17-tetramethyl-9-azapentacyclo[10.8.0.02,10.03,8.013,18]icosa-3,5,7-trien-9-yl]ethanone?
The canonical SMILES for 1-[(1R,2S,10S,12S,13R,16R,18R)-16-hydroxy-1,13,17,17-tetramethyl-9-azapentacyclo[10.8.0.02,10.03,8.013,18]icosa-3,5,7-trien-9-yl]ethanone is CC(=O)N1c2ccccc2[C@H]2[C@@H]1C[C@@H]1[C@@]2(C)CC[C@H]2C(C)(C)[C@H](O)CC[C@]12C.
What is the InChIKey of 1-[(1R,2S,10S,12S,13R,16R,18R)-16-hydroxy-1,13,17,17-tetramethyl-9-azapentacyclo[10.8.0.02,10.03,8.013,18]icosa-3,5,7-trien-9-yl]ethanone?
The InChIKey is OGSHVAKUSGJWTH-FQBMDWTRSA-N. The full InChI is InChI=1S/C25H35NO2/c1-15(27)26-17-9-7-6-8-16(17)22-18(26)14-20-24(4)13-11-21(28)23(2,3)19(24)10-12-25(20,22)5/h6-9,18-22,28H,10-14H2,1-5H3/t18-,19-,20-,21+,22-,24-,25+/m0/s1.
What are the key properties of 1-[(1R,2S,10S,12S,13R,16R,18R)-16-hydroxy-1,13,17,17-tetramethyl-9-azapentacyclo[10.8.0.02,10.03,8.013,18]icosa-3,5,7-trien-9-yl]ethanone?
1-[(1R,2S,10S,12S,13R,16R,18R)-16-hydroxy-1,13,17,17-tetramethyl-9-azapentacyclo[10.8.0.02,10.03,8.013,18]icosa-3,5,7-trien-9-yl]ethanone has a molecular weight of 381.56 g/mol, XLogP of 5.13, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,10S,12S,13R,16R,18R)-16-hydroxy-1,13,17,17-tetramethyl-9-azapentacyclo[10.8.0.02,10.03,8.013,18]icosa-3,5,7-trien-9-yl]ethanone is sourced from PubChem (CID 46871720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).