(1R,3S,7S,8R,10R,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-22-oxa-13-azatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one

C32H47NO5 — CID 10279865

IUPAC(1R,3S,7S,8R,10R,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-22-oxa-13-azatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
SMILESC=C1C[C@H](C)C[C@@H]2CC=C[C@@H](C/C=C/C(=O)N[C@H]([C@H](/C=C/[C@@H]3CC(C)=CCO3)OC)C[C@H]3C[C@H]3[C@@H](O)C1)O2
InChIInChI=1S/C32H47NO5/c1-21-13-14-37-26(16-21)11-12-31(36-4)29-20-24-19-28(24)30(34)18-23(3)15-22(2)17-27-9-5-7-25(38-27)8-6-10-32(35)33-29/h5-7,10-13,22,24-31,34H,3,8-9,14-20H2,1-2,4H3,(H,33,35)/b10-6+,12-11+/t22-,24+,25-,26+,27-,28+,29-,30-,31-/m0/s1
InChIKeyMKLUHZRDZHAYOH-QKUVYUKXSA-N
MW525.73 g/mol
LogP5.20
Rot. Bonds4

About (1R,3S,7S,8R,10R,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-22-oxa-13-azatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one

(1R,3S,7S,8R,10R,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-22-oxa-13-azatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one (PubChem CID 10279865) has the molecular formula C32H47NO5 and a molecular weight of 525.73 g/mol. Its IUPAC name is (1R,3S,7S,8R,10R,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-22-oxa-13-azatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one.

Molecular Properties

Compound Name(1R,3S,7S,8R,10R,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-22-oxa-13-azatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
PubChem CID10279865
Molecular FormulaC32H47NO5
Molecular Weight525.73 g/mol
Exact Mass525.35
IUPAC Name(1R,3S,7S,8R,10R,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-22-oxa-13-azatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
SMILESC=C1C[C@H](C)C[C@@H]2CC=C[C@@H](C/C=C/C(=O)N[C@H]([C@H](/C=C/[C@@H]3CC(C)=CCO3)OC)C[C@H]3C[C@H]3[C@@H](O)C1)O2
InChIInChI=1S/C32H47NO5/c1-21-13-14-37-26(16-21)11-12-31(36-4)29-20-24-19-28(24)30(34)18-23(3)15-22(2)17-27-9-5-7-25(38-27)8-6-10-32(35)33-29/h5-7,10-13,22,24-31,34H,3,8-9,14-20H2,1-2,4H3,(H,33,35)/b10-6+,12-11+/t22-,24+,25-,26+,27-,28+,29-,30-,31-/m0/s1
InChIKeyMKLUHZRDZHAYOH-QKUVYUKXSA-N
XLogP5.20
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.73
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,3S,7S,8R,10R,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-22-oxa-13-azatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,7S,8R,10R,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-22-oxa-13-azatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one?
The IUPAC name of (1R,3S,7S,8R,10R,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-22-oxa-13-azatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one (CID 10279865) is (1R,3S,7S,8R,10R,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-22-oxa-13-azatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one.
What is the SMILES notation for (1R,3S,7S,8R,10R,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-22-oxa-13-azatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one?
The canonical SMILES for (1R,3S,7S,8R,10R,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-22-oxa-13-azatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one is C=C1C[C@H](C)C[C@@H]2CC=C[C@@H](C/C=C/C(=O)N[C@H]([C@H](/C=C/[C@@H]3CC(C)=CCO3)OC)C[C@H]3C[C@H]3[C@@H](O)C1)O2.
What is the InChIKey of (1R,3S,7S,8R,10R,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-22-oxa-13-azatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one?
The InChIKey is MKLUHZRDZHAYOH-QKUVYUKXSA-N. The full InChI is InChI=1S/C32H47NO5/c1-21-13-14-37-26(16-21)11-12-31(36-4)29-20-24-19-28(24)30(34)18-23(3)15-22(2)17-27-9-5-7-25(38-27)8-6-10-32(35)33-29/h5-7,10-13,22,24-31,34H,3,8-9,14-20H2,1-2,4H3,(H,33,35)/b10-6+,12-11+/t22-,24+,25-,26+,27-,28+,29-,30-,31-/m0/s1.
What are the key properties of (1R,3S,7S,8R,10R,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-22-oxa-13-azatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one?
(1R,3S,7S,8R,10R,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-22-oxa-13-azatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one has a molecular weight of 525.73 g/mol, XLogP of 5.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,7S,8R,10R,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-22-oxa-13-azatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one is sourced from PubChem (CID 10279865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).