(1R,3S,7S,8S,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-9,22-dioxa-13-azatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one

C31H45NO6 — CID 10230079

IUPAC(1R,3S,7S,8S,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-9,22-dioxa-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]3O[C@H]3[C@@H](O)C1)O2
InChIInChI=1S/C31H45NO6/c1-20-13-14-36-24(16-20)11-12-28(35-4)26-19-29-31(38-29)27(33)18-22(3)15-21(2)17-25-9-5-7-23(37-25)8-6-10-30(34)32-26/h5-7,10-13,21,23-29,31,33H,3,8-9,14-19H2,1-2,4H3,(H,32,34)/b10-6+,12-11+/t21-,23-,24+,25-,26-,27-,28-,29+,31-/m0/s1
InChIKeyBCSHJRBXYVHWSR-OVEZTTSHSA-N
MW527.70 g/mol
LogP4.33
Rot. Bonds4

About (1R,3S,7S,8S,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-9,22-dioxa-13-azatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one

(1R,3S,7S,8S,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-9,22-dioxa-13-azatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one (PubChem CID 10230079) has the molecular formula C31H45NO6 and a molecular weight of 527.70 g/mol. Its IUPAC name is (1R,3S,7S,8S,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-9,22-dioxa-13-azatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one.

Molecular Properties

Compound Name(1R,3S,7S,8S,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-9,22-dioxa-13-azatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
PubChem CID10230079
Molecular FormulaC31H45NO6
Molecular Weight527.70 g/mol
Exact Mass527.32
IUPAC Name(1R,3S,7S,8S,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-9,22-dioxa-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]3O[C@H]3[C@@H](O)C1)O2
InChIInChI=1S/C31H45NO6/c1-20-13-14-36-24(16-20)11-12-28(35-4)26-19-29-31(38-29)27(33)18-22(3)15-21(2)17-25-9-5-7-23(37-25)8-6-10-30(34)32-26/h5-7,10-13,21,23-29,31,33H,3,8-9,14-19H2,1-2,4H3,(H,32,34)/b10-6+,12-11+/t21-,23-,24+,25-,26-,27-,28-,29+,31-/m0/s1
InChIKeyBCSHJRBXYVHWSR-OVEZTTSHSA-N
XLogP4.33
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.70
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,3S,7S,8S,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-9,22-dioxa-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,8S,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-9,22-dioxa-13-azatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one?
The IUPAC name of (1R,3S,7S,8S,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-9,22-dioxa-13-azatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one (CID 10230079) is (1R,3S,7S,8S,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-9,22-dioxa-13-azatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one.
What is the SMILES notation for (1R,3S,7S,8S,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-9,22-dioxa-13-azatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one?
The canonical SMILES for (1R,3S,7S,8S,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-9,22-dioxa-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]3O[C@H]3[C@@H](O)C1)O2.
What is the InChIKey of (1R,3S,7S,8S,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-9,22-dioxa-13-azatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one?
The InChIKey is BCSHJRBXYVHWSR-OVEZTTSHSA-N. The full InChI is InChI=1S/C31H45NO6/c1-20-13-14-36-24(16-20)11-12-28(35-4)26-19-29-31(38-29)27(33)18-22(3)15-21(2)17-25-9-5-7-23(37-25)8-6-10-30(34)32-26/h5-7,10-13,21,23-29,31,33H,3,8-9,14-19H2,1-2,4H3,(H,32,34)/b10-6+,12-11+/t21-,23-,24+,25-,26-,27-,28-,29+,31-/m0/s1.
What are the key properties of (1R,3S,7S,8S,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-9,22-dioxa-13-azatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one?
(1R,3S,7S,8S,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-9,22-dioxa-13-azatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one has a molecular weight of 527.70 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,7S,8S,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-9,22-dioxa-13-azatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one is sourced from PubChem (CID 10230079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).