(1S,4S,5R,10S)-12-hydroxy-13-methoxy-3-methyl-3-azapentacyclo[8.7.1.01,4.05,10.011,16]octadeca-11(16),12,14-trien-8-one

C19H23NO3 — CID 138713848

IUPAC(1S,4S,5R,10S)-12-hydroxy-13-methoxy-3-methyl-3-azapentacyclo[8.7.1.01,4.05,10.011,16]octadeca-11(16),12,14-trien-8-one
SMILESCOc1ccc2c(c1O)[C@@]13CC(=O)CC[C@H]1[C@@H]1N(C)C[C@]1(C2)C3
InChIInChI=1S/C19H23NO3/c1-20-10-18-7-11-3-6-14(23-2)16(22)15(11)19(9-18)8-12(21)4-5-13(19)17(18)20/h3,6,13,17,22H,4-5,7-10H2,1-2H3/t13-,17-,18-,19+/m0/s1
InChIKeyCJEZIILKCLEQPE-ZQEOTTOMSA-N
MW313.40 g/mol
LogP2.27
Rot. Bonds1

About (1S,4S,5R,10S)-12-hydroxy-13-methoxy-3-methyl-3-azapentacyclo[8.7.1.01,4.05,10.011,16]octadeca-11(16),12,14-trien-8-one

(1S,4S,5R,10S)-12-hydroxy-13-methoxy-3-methyl-3-azapentacyclo[8.7.1.01,4.05,10.011,16]octadeca-11(16),12,14-trien-8-one (PubChem CID 138713848) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is (1S,4S,5R,10S)-12-hydroxy-13-methoxy-3-methyl-3-azapentacyclo[8.7.1.01,4.05,10.011,16]octadeca-11(16),12,14-trien-8-one.

Molecular Properties

Compound Name(1S,4S,5R,10S)-12-hydroxy-13-methoxy-3-methyl-3-azapentacyclo[8.7.1.01,4.05,10.011,16]octadeca-11(16),12,14-trien-8-one
PubChem CID138713848
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name(1S,4S,5R,10S)-12-hydroxy-13-methoxy-3-methyl-3-azapentacyclo[8.7.1.01,4.05,10.011,16]octadeca-11(16),12,14-trien-8-one
SMILESCOc1ccc2c(c1O)[C@@]13CC(=O)CC[C@H]1[C@@H]1N(C)C[C@]1(C2)C3
InChIInChI=1S/C19H23NO3/c1-20-10-18-7-11-3-6-14(23-2)16(22)15(11)19(9-18)8-12(21)4-5-13(19)17(18)20/h3,6,13,17,22H,4-5,7-10H2,1-2H3/t13-,17-,18-,19+/m0/s1
InChIKeyCJEZIILKCLEQPE-ZQEOTTOMSA-N
XLogP2.27
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,4S,5R,10S)-12-hydroxy-13-methoxy-3-methyl-3-azapentacyclo[8.7.1.01,4.05,10.011,16]octadeca-11(16),12,14-trien-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,10S)-12-hydroxy-13-methoxy-3-methyl-3-azapentacyclo[8.7.1.01,4.05,10.011,16]octadeca-11(16),12,14-trien-8-one?
The IUPAC name of (1S,4S,5R,10S)-12-hydroxy-13-methoxy-3-methyl-3-azapentacyclo[8.7.1.01,4.05,10.011,16]octadeca-11(16),12,14-trien-8-one (CID 138713848) is (1S,4S,5R,10S)-12-hydroxy-13-methoxy-3-methyl-3-azapentacyclo[8.7.1.01,4.05,10.011,16]octadeca-11(16),12,14-trien-8-one.
What is the SMILES notation for (1S,4S,5R,10S)-12-hydroxy-13-methoxy-3-methyl-3-azapentacyclo[8.7.1.01,4.05,10.011,16]octadeca-11(16),12,14-trien-8-one?
The canonical SMILES for (1S,4S,5R,10S)-12-hydroxy-13-methoxy-3-methyl-3-azapentacyclo[8.7.1.01,4.05,10.011,16]octadeca-11(16),12,14-trien-8-one is COc1ccc2c(c1O)[C@@]13CC(=O)CC[C@H]1[C@@H]1N(C)C[C@]1(C2)C3.
What is the InChIKey of (1S,4S,5R,10S)-12-hydroxy-13-methoxy-3-methyl-3-azapentacyclo[8.7.1.01,4.05,10.011,16]octadeca-11(16),12,14-trien-8-one?
The InChIKey is CJEZIILKCLEQPE-ZQEOTTOMSA-N. The full InChI is InChI=1S/C19H23NO3/c1-20-10-18-7-11-3-6-14(23-2)16(22)15(11)19(9-18)8-12(21)4-5-13(19)17(18)20/h3,6,13,17,22H,4-5,7-10H2,1-2H3/t13-,17-,18-,19+/m0/s1.
What are the key properties of (1S,4S,5R,10S)-12-hydroxy-13-methoxy-3-methyl-3-azapentacyclo[8.7.1.01,4.05,10.011,16]octadeca-11(16),12,14-trien-8-one?
(1S,4S,5R,10S)-12-hydroxy-13-methoxy-3-methyl-3-azapentacyclo[8.7.1.01,4.05,10.011,16]octadeca-11(16),12,14-trien-8-one has a molecular weight of 313.40 g/mol, XLogP of 2.27, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,10S)-12-hydroxy-13-methoxy-3-methyl-3-azapentacyclo[8.7.1.01,4.05,10.011,16]octadeca-11(16),12,14-trien-8-one is sourced from PubChem (CID 138713848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).