(1R,2R,10S,11S,15R)-14-hydroxy-2,15-dimethyl-17-azatetracyclo[8.7.0.02,7.011,15]heptadec-3-en-5-one

C18H27NO2 — CID 90837583

IUPAC(1R,2R,10S,11S,15R)-14-hydroxy-2,15-dimethyl-17-azatetracyclo[8.7.0.02,7.011,15]heptadec-3-en-5-one
SMILESC[C@]12C=CC(=O)CC1CC[C@@H]1[C@H]2NC[C@]2(C)C(O)CC[C@@H]12
InChIInChI=1S/C18H27NO2/c1-17-8-7-12(20)9-11(17)3-4-13-14-5-6-15(21)18(14,2)10-19-16(13)17/h7-8,11,13-16,19,21H,3-6,9-10H2,1-2H3/t11?,13-,14-,15?,16+,17-,18-/m0/s1
InChIKeyUCMITTAEDYFRHF-OFTXZZPUSA-N
MW289.42 g/mol
LogP2.30
Rot. Bonds

About (1R,2R,10S,11S,15R)-14-hydroxy-2,15-dimethyl-17-azatetracyclo[8.7.0.02,7.011,15]heptadec-3-en-5-one

(1R,2R,10S,11S,15R)-14-hydroxy-2,15-dimethyl-17-azatetracyclo[8.7.0.02,7.011,15]heptadec-3-en-5-one (PubChem CID 90837583) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is (1R,2R,10S,11S,15R)-14-hydroxy-2,15-dimethyl-17-azatetracyclo[8.7.0.02,7.011,15]heptadec-3-en-5-one.

Molecular Properties

Compound Name(1R,2R,10S,11S,15R)-14-hydroxy-2,15-dimethyl-17-azatetracyclo[8.7.0.02,7.011,15]heptadec-3-en-5-one
PubChem CID90837583
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name(1R,2R,10S,11S,15R)-14-hydroxy-2,15-dimethyl-17-azatetracyclo[8.7.0.02,7.011,15]heptadec-3-en-5-one
SMILESC[C@]12C=CC(=O)CC1CC[C@@H]1[C@H]2NC[C@]2(C)C(O)CC[C@@H]12
InChIInChI=1S/C18H27NO2/c1-17-8-7-12(20)9-11(17)3-4-13-14-5-6-15(21)18(14,2)10-19-16(13)17/h7-8,11,13-16,19,21H,3-6,9-10H2,1-2H3/t11?,13-,14-,15?,16+,17-,18-/m0/s1
InChIKeyUCMITTAEDYFRHF-OFTXZZPUSA-N
XLogP2.30
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1R,2R,10S,11S,15R)-14-hydroxy-2,15-dimethyl-17-azatetracyclo[8.7.0.02,7.011,15]heptadec-3-en-5-one with MolForge

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Related Compounds

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CID 579094
(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22790888
(8S,9S,10R,11S,13S,14S,17S)-17-acetyl-11-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22810102
(8R,9R,10R,13S,14S)-17-methoxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 57106656
[(5S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 67559408
(5S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-propan-2-yloxy-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 156740931
(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-methylidene-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 154279412
(8S,9R,10R,13R,14S)-11,17-bis(3,3-dihydroxypropyl)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 56979516
[(5S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] methyl carbonate
CID 11439411
(8S,9S,10R,13S,14S)-11-hydroxy-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,17-dione
CID 155211749
2-(10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-6-methylheptanoic acid
CID 162942796
17-hydroxy-1,10,13-trimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 579666

Frequently Asked Questions

What is the IUPAC name of (1R,2R,10S,11S,15R)-14-hydroxy-2,15-dimethyl-17-azatetracyclo[8.7.0.02,7.011,15]heptadec-3-en-5-one?
The IUPAC name of (1R,2R,10S,11S,15R)-14-hydroxy-2,15-dimethyl-17-azatetracyclo[8.7.0.02,7.011,15]heptadec-3-en-5-one (CID 90837583) is (1R,2R,10S,11S,15R)-14-hydroxy-2,15-dimethyl-17-azatetracyclo[8.7.0.02,7.011,15]heptadec-3-en-5-one.
What is the SMILES notation for (1R,2R,10S,11S,15R)-14-hydroxy-2,15-dimethyl-17-azatetracyclo[8.7.0.02,7.011,15]heptadec-3-en-5-one?
The canonical SMILES for (1R,2R,10S,11S,15R)-14-hydroxy-2,15-dimethyl-17-azatetracyclo[8.7.0.02,7.011,15]heptadec-3-en-5-one is C[C@]12C=CC(=O)CC1CC[C@@H]1[C@H]2NC[C@]2(C)C(O)CC[C@@H]12.
What is the InChIKey of (1R,2R,10S,11S,15R)-14-hydroxy-2,15-dimethyl-17-azatetracyclo[8.7.0.02,7.011,15]heptadec-3-en-5-one?
The InChIKey is UCMITTAEDYFRHF-OFTXZZPUSA-N. The full InChI is InChI=1S/C18H27NO2/c1-17-8-7-12(20)9-11(17)3-4-13-14-5-6-15(21)18(14,2)10-19-16(13)17/h7-8,11,13-16,19,21H,3-6,9-10H2,1-2H3/t11?,13-,14-,15?,16+,17-,18-/m0/s1.
What are the key properties of (1R,2R,10S,11S,15R)-14-hydroxy-2,15-dimethyl-17-azatetracyclo[8.7.0.02,7.011,15]heptadec-3-en-5-one?
(1R,2R,10S,11S,15R)-14-hydroxy-2,15-dimethyl-17-azatetracyclo[8.7.0.02,7.011,15]heptadec-3-en-5-one has a molecular weight of 289.42 g/mol, XLogP of 2.30, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,10S,11S,15R)-14-hydroxy-2,15-dimethyl-17-azatetracyclo[8.7.0.02,7.011,15]heptadec-3-en-5-one is sourced from PubChem (CID 90837583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).