(1R,3S,5R,8S,9S,11S,14R,17R,18R)-3-hydroxy-5,7-dimethyl-12-methylidene-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadecane-10,16-dione

C21H27NO3 — CID 163105168

IUPAC(1R,3S,5R,8S,9S,11S,14R,17R,18R)-3-hydroxy-5,7-dimethyl-12-methylidene-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadecane-10,16-dione
SMILESC=C1C[C@]23CC(=O)[C@@H]4[C@@]5(C)C[C@H](O)C[C@]46[C@H]([C@H]2C(=O)[C@H]1C[C@H]36)N(C)C5
InChIInChI=1S/C21H27NO3/c1-10-5-20-8-13(24)17-19(2)6-11(23)7-21(17)14(20)4-12(10)16(25)15(20)18(21)22(3)9-19/h11-12,14-15,17-18,23H,1,4-9H2,2-3H3/t11-,12-,14+,15+,17+,18-,19-,20+,21+/m0/s1
InChIKeyNCYSDVOIDBHHIO-WCGQJWQMSA-N
MW341.45 g/mol
LogP1.82
Rot. Bonds

About (1R,3S,5R,8S,9S,11S,14R,17R,18R)-3-hydroxy-5,7-dimethyl-12-methylidene-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadecane-10,16-dione

(1R,3S,5R,8S,9S,11S,14R,17R,18R)-3-hydroxy-5,7-dimethyl-12-methylidene-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadecane-10,16-dione (PubChem CID 163105168) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is (1R,3S,5R,8S,9S,11S,14R,17R,18R)-3-hydroxy-5,7-dimethyl-12-methylidene-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadecane-10,16-dione.

Molecular Properties

Compound Name(1R,3S,5R,8S,9S,11S,14R,17R,18R)-3-hydroxy-5,7-dimethyl-12-methylidene-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadecane-10,16-dione
PubChem CID163105168
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name(1R,3S,5R,8S,9S,11S,14R,17R,18R)-3-hydroxy-5,7-dimethyl-12-methylidene-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadecane-10,16-dione
SMILESC=C1C[C@]23CC(=O)[C@@H]4[C@@]5(C)C[C@H](O)C[C@]46[C@H]([C@H]2C(=O)[C@H]1C[C@H]36)N(C)C5
InChIInChI=1S/C21H27NO3/c1-10-5-20-8-13(24)17-19(2)6-11(23)7-21(17)14(20)4-12(10)16(25)15(20)18(21)22(3)9-19/h11-12,14-15,17-18,23H,1,4-9H2,2-3H3/t11-,12-,14+,15+,17+,18-,19-,20+,21+/m0/s1
InChIKeyNCYSDVOIDBHHIO-WCGQJWQMSA-N
XLogP1.82
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,3S,5R,8S,9S,11S,14R,17R,18R)-3-hydroxy-5,7-dimethyl-12-methylidene-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadecane-10,16-dione with MolForge

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Related Compounds

(5,7-dimethyl-12-methylidene-10,15,16-trioxo-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadecan-3-yl) acetate
CID 75072113
(3,16-dihydroxy-5-methyl-12-methylidene-10-oxo-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-2-yl) acetate
CID 162986341
(1R,5R,8R,9R,11R,14R,17S,18R)-7-(2-hydroxyethyl)-5-methyl-12-methylidene-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadecan-16-one
CID 163071715
(1S,5R,8R,9R,10S,11S,14S)-10-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecane-3,19-dione
CID 163058393
[(1R,3S,8R,9R,11S,14R,16R)-16-hydroxy-5,7-dimethyl-12-methylidene-10-oxo-7-azoniaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] acetate
CID 146031412
(1R,5R,8R,9R,11R,12S,14R,17S,18R)-12-hydroxy-7-(2-hydroxyethyl)-5,12-dimethyl-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadecan-16-one
CID 163100142
5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecane-3,6,10,19-tetrol
CID 163104528
12-hydroxy-13-methyl-4-methylidene-15-oxapentacyclo[7.7.1.12,5.02,8.013,17]octadecane-14,16-dione
CID 163044494
[(1R,5S,8R,9S,10R,11R,14R,16R,17R,18R,19R)-16,19-dihydroxy-5-methyl-12-methylidene-3-oxo-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-10-yl] acetate
CID 163106408
(8R,9S,14S,16R,17R)-5-methyl-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-12-one
CID 134939651
(3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-2-ol
CID 71553283
(1R,5R,6R,11R,12R,14R,15S,17R,20R,21R)-15-hydroxy-5,15-dimethyl-7-oxa-10-azaheptacyclo[12.6.2.01,11.05,20.06,10.012,17.017,21]docosan-19-one
CID 163066046

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R,8S,9S,11S,14R,17R,18R)-3-hydroxy-5,7-dimethyl-12-methylidene-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadecane-10,16-dione?
The IUPAC name of (1R,3S,5R,8S,9S,11S,14R,17R,18R)-3-hydroxy-5,7-dimethyl-12-methylidene-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadecane-10,16-dione (CID 163105168) is (1R,3S,5R,8S,9S,11S,14R,17R,18R)-3-hydroxy-5,7-dimethyl-12-methylidene-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadecane-10,16-dione.
What is the SMILES notation for (1R,3S,5R,8S,9S,11S,14R,17R,18R)-3-hydroxy-5,7-dimethyl-12-methylidene-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadecane-10,16-dione?
The canonical SMILES for (1R,3S,5R,8S,9S,11S,14R,17R,18R)-3-hydroxy-5,7-dimethyl-12-methylidene-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadecane-10,16-dione is C=C1C[C@]23CC(=O)[C@@H]4[C@@]5(C)C[C@H](O)C[C@]46[C@H]([C@H]2C(=O)[C@H]1C[C@H]36)N(C)C5.
What is the InChIKey of (1R,3S,5R,8S,9S,11S,14R,17R,18R)-3-hydroxy-5,7-dimethyl-12-methylidene-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadecane-10,16-dione?
The InChIKey is NCYSDVOIDBHHIO-WCGQJWQMSA-N. The full InChI is InChI=1S/C21H27NO3/c1-10-5-20-8-13(24)17-19(2)6-11(23)7-21(17)14(20)4-12(10)16(25)15(20)18(21)22(3)9-19/h11-12,14-15,17-18,23H,1,4-9H2,2-3H3/t11-,12-,14+,15+,17+,18-,19-,20+,21+/m0/s1.
What are the key properties of (1R,3S,5R,8S,9S,11S,14R,17R,18R)-3-hydroxy-5,7-dimethyl-12-methylidene-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadecane-10,16-dione?
(1R,3S,5R,8S,9S,11S,14R,17R,18R)-3-hydroxy-5,7-dimethyl-12-methylidene-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadecane-10,16-dione has a molecular weight of 341.45 g/mol, XLogP of 1.82, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R,8S,9S,11S,14R,17R,18R)-3-hydroxy-5,7-dimethyl-12-methylidene-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadecane-10,16-dione is sourced from PubChem (CID 163105168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).