(1R,3S,6S,7R,10S,11S,12S,13R)-7-[(dimethylamino)methyl]-13-hydroxy-12-methoxy-3,12-dimethyl-9-oxatetracyclo[9.3.0.01,3.06,10]tetradecan-8-one

C19H31NO4 — CID 171439597

IUPAC(1R,3S,6S,7R,10S,11S,12S,13R)-7-[(dimethylamino)methyl]-13-hydroxy-12-methoxy-3,12-dimethyl-9-oxatetracyclo[9.3.0.01,3.06,10]tetradecan-8-one
SMILESCO[C@]1(C)[C@H](O)C[C@@]23C[C@]2(C)CC[C@@H]2[C@H](OC(=O)[C@H]2CN(C)C)[C@@H]13
InChIInChI=1S/C19H31NO4/c1-17-7-6-11-12(9-20(3)4)16(22)24-14(11)15-18(2,23-5)13(21)8-19(15,17)10-17/h11-15,21H,6-10H2,1-5H3/t11-,12-,13+,14-,15-,17-,18+,19-/m0/s1
InChIKeyBKTHDXZQLLVVMV-FHDCPALDSA-N
MW337.46 g/mol
LogP1.68
Rot. Bonds3

About (1R,3S,6S,7R,10S,11S,12S,13R)-7-[(dimethylamino)methyl]-13-hydroxy-12-methoxy-3,12-dimethyl-9-oxatetracyclo[9.3.0.01,3.06,10]tetradecan-8-one

(1R,3S,6S,7R,10S,11S,12S,13R)-7-[(dimethylamino)methyl]-13-hydroxy-12-methoxy-3,12-dimethyl-9-oxatetracyclo[9.3.0.01,3.06,10]tetradecan-8-one (PubChem CID 171439597) has the molecular formula C19H31NO4 and a molecular weight of 337.46 g/mol. Its IUPAC name is (1R,3S,6S,7R,10S,11S,12S,13R)-7-[(dimethylamino)methyl]-13-hydroxy-12-methoxy-3,12-dimethyl-9-oxatetracyclo[9.3.0.01,3.06,10]tetradecan-8-one.

Molecular Properties

Compound Name(1R,3S,6S,7R,10S,11S,12S,13R)-7-[(dimethylamino)methyl]-13-hydroxy-12-methoxy-3,12-dimethyl-9-oxatetracyclo[9.3.0.01,3.06,10]tetradecan-8-one
PubChem CID171439597
Molecular FormulaC19H31NO4
Molecular Weight337.46 g/mol
Exact Mass337.23
IUPAC Name(1R,3S,6S,7R,10S,11S,12S,13R)-7-[(dimethylamino)methyl]-13-hydroxy-12-methoxy-3,12-dimethyl-9-oxatetracyclo[9.3.0.01,3.06,10]tetradecan-8-one
SMILESCO[C@]1(C)[C@H](O)C[C@@]23C[C@]2(C)CC[C@@H]2[C@H](OC(=O)[C@H]2CN(C)C)[C@@H]13
InChIInChI=1S/C19H31NO4/c1-17-7-6-11-12(9-20(3)4)16(22)24-14(11)15-18(2,23-5)13(21)8-19(15,17)10-17/h11-15,21H,6-10H2,1-5H3/t11-,12-,13+,14-,15-,17-,18+,19-/m0/s1
InChIKeyBKTHDXZQLLVVMV-FHDCPALDSA-N
XLogP1.68
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,3S,6S,7R,10S,11S,12S,13R)-7-[(dimethylamino)methyl]-13-hydroxy-12-methoxy-3,12-dimethyl-9-oxatetracyclo[9.3.0.01,3.06,10]tetradecan-8-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,3S,6S,7R,10S,11S,12S,13R)-7-[(dimethylamino)methyl]-13-hydroxy-12-methoxy-3,12-dimethyl-9-oxatetracyclo[9.3.0.01,3.06,10]tetradecan-8-one?
The IUPAC name of (1R,3S,6S,7R,10S,11S,12S,13R)-7-[(dimethylamino)methyl]-13-hydroxy-12-methoxy-3,12-dimethyl-9-oxatetracyclo[9.3.0.01,3.06,10]tetradecan-8-one (CID 171439597) is (1R,3S,6S,7R,10S,11S,12S,13R)-7-[(dimethylamino)methyl]-13-hydroxy-12-methoxy-3,12-dimethyl-9-oxatetracyclo[9.3.0.01,3.06,10]tetradecan-8-one.
What is the SMILES notation for (1R,3S,6S,7R,10S,11S,12S,13R)-7-[(dimethylamino)methyl]-13-hydroxy-12-methoxy-3,12-dimethyl-9-oxatetracyclo[9.3.0.01,3.06,10]tetradecan-8-one?
The canonical SMILES for (1R,3S,6S,7R,10S,11S,12S,13R)-7-[(dimethylamino)methyl]-13-hydroxy-12-methoxy-3,12-dimethyl-9-oxatetracyclo[9.3.0.01,3.06,10]tetradecan-8-one is CO[C@]1(C)[C@H](O)C[C@@]23C[C@]2(C)CC[C@@H]2[C@H](OC(=O)[C@H]2CN(C)C)[C@@H]13.
What is the InChIKey of (1R,3S,6S,7R,10S,11S,12S,13R)-7-[(dimethylamino)methyl]-13-hydroxy-12-methoxy-3,12-dimethyl-9-oxatetracyclo[9.3.0.01,3.06,10]tetradecan-8-one?
The InChIKey is BKTHDXZQLLVVMV-FHDCPALDSA-N. The full InChI is InChI=1S/C19H31NO4/c1-17-7-6-11-12(9-20(3)4)16(22)24-14(11)15-18(2,23-5)13(21)8-19(15,17)10-17/h11-15,21H,6-10H2,1-5H3/t11-,12-,13+,14-,15-,17-,18+,19-/m0/s1.
What are the key properties of (1R,3S,6S,7R,10S,11S,12S,13R)-7-[(dimethylamino)methyl]-13-hydroxy-12-methoxy-3,12-dimethyl-9-oxatetracyclo[9.3.0.01,3.06,10]tetradecan-8-one?
(1R,3S,6S,7R,10S,11S,12S,13R)-7-[(dimethylamino)methyl]-13-hydroxy-12-methoxy-3,12-dimethyl-9-oxatetracyclo[9.3.0.01,3.06,10]tetradecan-8-one has a molecular weight of 337.46 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,6S,7R,10S,11S,12S,13R)-7-[(dimethylamino)methyl]-13-hydroxy-12-methoxy-3,12-dimethyl-9-oxatetracyclo[9.3.0.01,3.06,10]tetradecan-8-one is sourced from PubChem (CID 171439597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).