(1S,11R,15S)-15-hydroxy-8-methoxy-15-methyl-3-methylimino-10-oxatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8-trien-12-one

C18H21NO4 — CID 155083905

IUPAC(1S,11R,15S)-15-hydroxy-8-methoxy-15-methyl-3-methylimino-10-oxatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8-trien-12-one
SMILESC/N=C1\Cc2ccc(OC)c3c2[C@@]2(C1)[C@@H](O3)C(=O)CC[C@]2(C)O
InChIInChI=1S/C18H21NO4/c1-17(21)7-6-12(20)16-18(17)9-11(19-2)8-10-4-5-13(22-3)15(23-16)14(10)18/h4-5,16,21H,6-9H2,1-3H3/b19-11+/t16-,17-,18-/m0/s1
InChIKeyFWULGFUUULOFIO-CKSBNFNSSA-N
MW315.37 g/mol
LogP1.82
Rot. Bonds1

About (1S,11R,15S)-15-hydroxy-8-methoxy-15-methyl-3-methylimino-10-oxatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8-trien-12-one

(1S,11R,15S)-15-hydroxy-8-methoxy-15-methyl-3-methylimino-10-oxatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8-trien-12-one (PubChem CID 155083905) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is (1S,11R,15S)-15-hydroxy-8-methoxy-15-methyl-3-methylimino-10-oxatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8-trien-12-one.

Molecular Properties

Compound Name(1S,11R,15S)-15-hydroxy-8-methoxy-15-methyl-3-methylimino-10-oxatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8-trien-12-one
PubChem CID155083905
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name(1S,11R,15S)-15-hydroxy-8-methoxy-15-methyl-3-methylimino-10-oxatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8-trien-12-one
SMILESC/N=C1\Cc2ccc(OC)c3c2[C@@]2(C1)[C@@H](O3)C(=O)CC[C@]2(C)O
InChIInChI=1S/C18H21NO4/c1-17(21)7-6-12(20)16-18(17)9-11(19-2)8-10-4-5-13(22-3)15(23-16)14(10)18/h4-5,16,21H,6-9H2,1-3H3/b19-11+/t16-,17-,18-/m0/s1
InChIKeyFWULGFUUULOFIO-CKSBNFNSSA-N
XLogP1.82
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (1S,11R,15S)-15-hydroxy-8-methoxy-15-methyl-3-methylimino-10-oxatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8-trien-12-one with MolForge

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Launch Full Analysis

Related Compounds

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(4R)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
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(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 68767429
(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;methanol
CID 160623586
(4aR,7aS,12bR)-4a-hydroxy-9-methoxy-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
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(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
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(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
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(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;cyclohexane-1,2-diol
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(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hexanoic acid
CID 174859174
(4S,4aR,7aS)-3-benzyl-4a-hydroxy-9-methoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 126538723

Frequently Asked Questions

What is the IUPAC name of (1S,11R,15S)-15-hydroxy-8-methoxy-15-methyl-3-methylimino-10-oxatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8-trien-12-one?
The IUPAC name of (1S,11R,15S)-15-hydroxy-8-methoxy-15-methyl-3-methylimino-10-oxatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8-trien-12-one (CID 155083905) is (1S,11R,15S)-15-hydroxy-8-methoxy-15-methyl-3-methylimino-10-oxatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8-trien-12-one.
What is the SMILES notation for (1S,11R,15S)-15-hydroxy-8-methoxy-15-methyl-3-methylimino-10-oxatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8-trien-12-one?
The canonical SMILES for (1S,11R,15S)-15-hydroxy-8-methoxy-15-methyl-3-methylimino-10-oxatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8-trien-12-one is C/N=C1\Cc2ccc(OC)c3c2[C@@]2(C1)[C@@H](O3)C(=O)CC[C@]2(C)O.
What is the InChIKey of (1S,11R,15S)-15-hydroxy-8-methoxy-15-methyl-3-methylimino-10-oxatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8-trien-12-one?
The InChIKey is FWULGFUUULOFIO-CKSBNFNSSA-N. The full InChI is InChI=1S/C18H21NO4/c1-17(21)7-6-12(20)16-18(17)9-11(19-2)8-10-4-5-13(22-3)15(23-16)14(10)18/h4-5,16,21H,6-9H2,1-3H3/b19-11+/t16-,17-,18-/m0/s1.
What are the key properties of (1S,11R,15S)-15-hydroxy-8-methoxy-15-methyl-3-methylimino-10-oxatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8-trien-12-one?
(1S,11R,15S)-15-hydroxy-8-methoxy-15-methyl-3-methylimino-10-oxatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8-trien-12-one has a molecular weight of 315.37 g/mol, XLogP of 1.82, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R,15S)-15-hydroxy-8-methoxy-15-methyl-3-methylimino-10-oxatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8-trien-12-one is sourced from PubChem (CID 155083905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).