(5R,13R,17S)-10,17-dimethoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-14-one

C19H20O4 — CID 163418907

IUPAC(5R,13R,17S)-10,17-dimethoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-14-one
SMILESCOc1ccc2c3c1O[C@H]1C(=O)C=C[C@@]4(OC)[C@H](CCCC314)C2
InChIInChI=1S/C19H20O4/c1-21-14-6-5-11-10-12-4-3-8-18-15(11)16(14)23-17(18)13(20)7-9-19(12,18)22-2/h5-7,9,12,17H,3-4,8,10H2,1-2H3/t12-,17+,18?,19-/m1/s1
InChIKeyAGTTWMRVLJLMMR-ZJUSBEFVSA-N
MW312.37 g/mol
LogP2.57
Rot. Bonds2

About (5R,13R,17S)-10,17-dimethoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-14-one

(5R,13R,17S)-10,17-dimethoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-14-one (PubChem CID 163418907) has the molecular formula C19H20O4 and a molecular weight of 312.37 g/mol. Its IUPAC name is (5R,13R,17S)-10,17-dimethoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-14-one.

Molecular Properties

Compound Name(5R,13R,17S)-10,17-dimethoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-14-one
PubChem CID163418907
Molecular FormulaC19H20O4
Molecular Weight312.37 g/mol
Exact Mass312.14
IUPAC Name(5R,13R,17S)-10,17-dimethoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-14-one
SMILESCOc1ccc2c3c1O[C@H]1C(=O)C=C[C@@]4(OC)[C@H](CCCC314)C2
InChIInChI=1S/C19H20O4/c1-21-14-6-5-11-10-12-4-3-8-18-15(11)16(14)23-17(18)13(20)7-9-19(12,18)22-2/h5-7,9,12,17H,3-4,8,10H2,1-2H3/t12-,17+,18?,19-/m1/s1
InChIKeyAGTTWMRVLJLMMR-ZJUSBEFVSA-N
XLogP2.57
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5R,13R,17S)-10,17-dimethoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-14-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,5R,13R)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-14-one
CID 134454196
(1S,5S,13R,17R)-4-amino-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-14-one
CID 118370688
(1S,5S,17R)-4-amino-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-14-one
CID 123155089
(1R,2S,6R,14R,15R,16S)-11,15-dimethoxy-16-methyl-13-oxahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carbaldehyde
CID 118983518
(1R,2S,6R,14R,15R,16R)-11,15-dimethoxy-16-methyl-13-oxahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carbaldehyde
CID 118983515
bis((4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one);sulfuric acid
CID 90025535
bis((4R,4aS,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one);sulfuric acid;trihydrate
CID 86270963
[(4R,4aS,7aR,12bS)-9-methoxy-3-methyl-7-oxo-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] 2-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl hydrogen phosphate
CID 154728271
(5R,13R)-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one
CID 134301591
(5S,14S)-5-hydroxy-11-methoxy-14-methyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,8(13),9,11-tetraen-2-one
CID 129234880
(4S,4aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 119057827
[(1S,5R,13R,17R)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2E,4E)-hexa-2,4-dienoate
CID 154963978

Frequently Asked Questions

What is the IUPAC name of (5R,13R,17S)-10,17-dimethoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-14-one?
The IUPAC name of (5R,13R,17S)-10,17-dimethoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-14-one (CID 163418907) is (5R,13R,17S)-10,17-dimethoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-14-one.
What is the SMILES notation for (5R,13R,17S)-10,17-dimethoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-14-one?
The canonical SMILES for (5R,13R,17S)-10,17-dimethoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-14-one is COc1ccc2c3c1O[C@H]1C(=O)C=C[C@@]4(OC)[C@H](CCCC314)C2.
What is the InChIKey of (5R,13R,17S)-10,17-dimethoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-14-one?
The InChIKey is AGTTWMRVLJLMMR-ZJUSBEFVSA-N. The full InChI is InChI=1S/C19H20O4/c1-21-14-6-5-11-10-12-4-3-8-18-15(11)16(14)23-17(18)13(20)7-9-19(12,18)22-2/h5-7,9,12,17H,3-4,8,10H2,1-2H3/t12-,17+,18?,19-/m1/s1.
What are the key properties of (5R,13R,17S)-10,17-dimethoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-14-one?
(5R,13R,17S)-10,17-dimethoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-14-one has a molecular weight of 312.37 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,13R,17S)-10,17-dimethoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-14-one is sourced from PubChem (CID 163418907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).