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

C31H45NO4 — CID 10228518

IUPAC(1R,3S,7S,8R,10R,12R,15Z,18R)-7-hydroxy-3-methyl-12-[(E)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-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/C=C/[C@@H]3CC(C)=CCO3)C[C@H]3C[C@H]3[C@@H](O)C1)O2
InChIInChI=1S/C31H45NO4/c1-21-13-14-35-27(16-21)10-4-7-25-19-24-20-29(24)30(33)18-23(3)15-22(2)17-28-11-5-8-26(36-28)9-6-12-31(34)32-25/h4-6,8,10,12-13,22,24-30,33H,3,7,9,11,14-20H2,1-2H3,(H,32,34)/b10-4+,12-6+/t22-,24-,25+,26-,27+,28-,29+,30-/m0/s1
InChIKeyUVTJMCJOXKEKKW-XVQICOIUSA-N
MW495.70 g/mol
LogP5.58
Rot. Bonds3

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

(1R,3S,7S,8R,10R,12R,15Z,18R)-7-hydroxy-3-methyl-12-[(E)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-5-methylidene-22-oxa-13-azatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one (PubChem CID 10228518) has the molecular formula C31H45NO4 and a molecular weight of 495.70 g/mol. Its IUPAC name is (1R,3S,7S,8R,10R,12R,15Z,18R)-7-hydroxy-3-methyl-12-[(E)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-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,12R,15Z,18R)-7-hydroxy-3-methyl-12-[(E)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-5-methylidene-22-oxa-13-azatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
PubChem CID10228518
Molecular FormulaC31H45NO4
Molecular Weight495.70 g/mol
Exact Mass495.33
IUPAC Name(1R,3S,7S,8R,10R,12R,15Z,18R)-7-hydroxy-3-methyl-12-[(E)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-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/C=C/[C@@H]3CC(C)=CCO3)C[C@H]3C[C@H]3[C@@H](O)C1)O2
InChIInChI=1S/C31H45NO4/c1-21-13-14-35-27(16-21)10-4-7-25-19-24-20-29(24)30(33)18-23(3)15-22(2)17-28-11-5-8-26(36-28)9-6-12-31(34)32-25/h4-6,8,10,12-13,22,24-30,33H,3,7,9,11,14-20H2,1-2H3,(H,32,34)/b10-4+,12-6+/t22-,24-,25+,26-,27+,28-,29+,30-/m0/s1
InChIKeyUVTJMCJOXKEKKW-XVQICOIUSA-N
XLogP5.58
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.70
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,3S,7S,8R,10R,12R,15Z,18R)-7-hydroxy-3-methyl-12-[(E)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-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,12R,15Z,18R)-7-hydroxy-3-methyl-12-[(E)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-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,12R,15Z,18R)-7-hydroxy-3-methyl-12-[(E)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-5-methylidene-22-oxa-13-azatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one (CID 10228518) is (1R,3S,7S,8R,10R,12R,15Z,18R)-7-hydroxy-3-methyl-12-[(E)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-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,12R,15Z,18R)-7-hydroxy-3-methyl-12-[(E)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-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,12R,15Z,18R)-7-hydroxy-3-methyl-12-[(E)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-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/C=C/[C@@H]3CC(C)=CCO3)C[C@H]3C[C@H]3[C@@H](O)C1)O2.
What is the InChIKey of (1R,3S,7S,8R,10R,12R,15Z,18R)-7-hydroxy-3-methyl-12-[(E)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-5-methylidene-22-oxa-13-azatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one?
The InChIKey is UVTJMCJOXKEKKW-XVQICOIUSA-N. The full InChI is InChI=1S/C31H45NO4/c1-21-13-14-35-27(16-21)10-4-7-25-19-24-20-29(24)30(33)18-23(3)15-22(2)17-28-11-5-8-26(36-28)9-6-12-31(34)32-25/h4-6,8,10,12-13,22,24-30,33H,3,7,9,11,14-20H2,1-2H3,(H,32,34)/b10-4+,12-6+/t22-,24-,25+,26-,27+,28-,29+,30-/m0/s1.
What are the key properties of (1R,3S,7S,8R,10R,12R,15Z,18R)-7-hydroxy-3-methyl-12-[(E)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-5-methylidene-22-oxa-13-azatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one?
(1R,3S,7S,8R,10R,12R,15Z,18R)-7-hydroxy-3-methyl-12-[(E)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-5-methylidene-22-oxa-13-azatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one has a molecular weight of 495.70 g/mol, XLogP of 5.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,7S,8R,10R,12R,15Z,18R)-7-hydroxy-3-methyl-12-[(E)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-5-methylidene-22-oxa-13-azatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one is sourced from PubChem (CID 10228518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).