(2R,5S,9S)-9-amino-15-methoxy-2,5-dimethyltricyclo[11.4.0.05,9]heptadeca-1(13),7,14,16-tetraen-6-one

C20H27NO2 — CID 163595633

IUPAC(2R,5S,9S)-9-amino-15-methoxy-2,5-dimethyltricyclo[11.4.0.05,9]heptadeca-1(13),7,14,16-tetraen-6-one
SMILESCOc1ccc2c(c1)CCC[C@]1(N)C=CC(=O)[C@@]1(C)CC[C@H]2C
InChIInChI=1S/C20H27NO2/c1-14-8-11-19(2)18(22)9-12-20(19,21)10-4-5-15-13-16(23-3)6-7-17(14)15/h6-7,9,12-14H,4-5,8,10-11,21H2,1-3H3/t14-,19-,20+/m1/s1
InChIKeyGTEUZMIOFZQRKU-XMCHAPAWSA-N
MW313.44 g/mol
LogP3.76
Rot. Bonds1

About (2R,5S,9S)-9-amino-15-methoxy-2,5-dimethyltricyclo[11.4.0.05,9]heptadeca-1(13),7,14,16-tetraen-6-one

(2R,5S,9S)-9-amino-15-methoxy-2,5-dimethyltricyclo[11.4.0.05,9]heptadeca-1(13),7,14,16-tetraen-6-one (PubChem CID 163595633) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is (2R,5S,9S)-9-amino-15-methoxy-2,5-dimethyltricyclo[11.4.0.05,9]heptadeca-1(13),7,14,16-tetraen-6-one.

Molecular Properties

Compound Name(2R,5S,9S)-9-amino-15-methoxy-2,5-dimethyltricyclo[11.4.0.05,9]heptadeca-1(13),7,14,16-tetraen-6-one
PubChem CID163595633
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Name(2R,5S,9S)-9-amino-15-methoxy-2,5-dimethyltricyclo[11.4.0.05,9]heptadeca-1(13),7,14,16-tetraen-6-one
SMILESCOc1ccc2c(c1)CCC[C@]1(N)C=CC(=O)[C@@]1(C)CC[C@H]2C
InChIInChI=1S/C20H27NO2/c1-14-8-11-19(2)18(22)9-12-20(19,21)10-4-5-15-13-16(23-3)6-7-17(14)15/h6-7,9,12-14H,4-5,8,10-11,21H2,1-3H3/t14-,19-,20+/m1/s1
InChIKeyGTEUZMIOFZQRKU-XMCHAPAWSA-N
XLogP3.76
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,5S,9S)-9-amino-15-methoxy-2,5-dimethyltricyclo[11.4.0.05,9]heptadeca-1(13),7,14,16-tetraen-6-one?
The IUPAC name of (2R,5S,9S)-9-amino-15-methoxy-2,5-dimethyltricyclo[11.4.0.05,9]heptadeca-1(13),7,14,16-tetraen-6-one (CID 163595633) is (2R,5S,9S)-9-amino-15-methoxy-2,5-dimethyltricyclo[11.4.0.05,9]heptadeca-1(13),7,14,16-tetraen-6-one.
What is the SMILES notation for (2R,5S,9S)-9-amino-15-methoxy-2,5-dimethyltricyclo[11.4.0.05,9]heptadeca-1(13),7,14,16-tetraen-6-one?
The canonical SMILES for (2R,5S,9S)-9-amino-15-methoxy-2,5-dimethyltricyclo[11.4.0.05,9]heptadeca-1(13),7,14,16-tetraen-6-one is COc1ccc2c(c1)CCC[C@]1(N)C=CC(=O)[C@@]1(C)CC[C@H]2C.
What is the InChIKey of (2R,5S,9S)-9-amino-15-methoxy-2,5-dimethyltricyclo[11.4.0.05,9]heptadeca-1(13),7,14,16-tetraen-6-one?
The InChIKey is GTEUZMIOFZQRKU-XMCHAPAWSA-N. The full InChI is InChI=1S/C20H27NO2/c1-14-8-11-19(2)18(22)9-12-20(19,21)10-4-5-15-13-16(23-3)6-7-17(14)15/h6-7,9,12-14H,4-5,8,10-11,21H2,1-3H3/t14-,19-,20+/m1/s1.
What are the key properties of (2R,5S,9S)-9-amino-15-methoxy-2,5-dimethyltricyclo[11.4.0.05,9]heptadeca-1(13),7,14,16-tetraen-6-one?
(2R,5S,9S)-9-amino-15-methoxy-2,5-dimethyltricyclo[11.4.0.05,9]heptadeca-1(13),7,14,16-tetraen-6-one has a molecular weight of 313.44 g/mol, XLogP of 3.76, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,9S)-9-amino-15-methoxy-2,5-dimethyltricyclo[11.4.0.05,9]heptadeca-1(13),7,14,16-tetraen-6-one is sourced from PubChem (CID 163595633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).