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

C30H43NO5 — CID 10207054

IUPAC(1R,3S,7S,8S,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-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/C=C/[C@@H]3CC(C)=CCO3)C[C@H]3O[C@H]3[C@@H](O)C1)O2
InChIInChI=1S/C30H43NO5/c1-20-13-14-34-25(16-20)10-4-7-23-19-28-30(36-28)27(32)18-22(3)15-21(2)17-26-11-5-8-24(35-26)9-6-12-29(33)31-23/h4-6,8,10,12-13,21,23-28,30,32H,3,7,9,11,14-19H2,1-2H3,(H,31,33)/b10-4+,12-6+/t21-,23+,24-,25+,26-,27-,28+,30-/m0/s1
InChIKeyPJSCSXOQDUPBEU-OEOBRCGVSA-N
MW497.68 g/mol
LogP4.71
Rot. Bonds3

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

(1R,3S,7S,8S,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-9,22-dioxa-13-azatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one (PubChem CID 10207054) has the molecular formula C30H43NO5 and a molecular weight of 497.68 g/mol. Its IUPAC name is (1R,3S,7S,8S,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-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,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-9,22-dioxa-13-azatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
PubChem CID10207054
Molecular FormulaC30H43NO5
Molecular Weight497.68 g/mol
Exact Mass497.31
IUPAC Name(1R,3S,7S,8S,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-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/C=C/[C@@H]3CC(C)=CCO3)C[C@H]3O[C@H]3[C@@H](O)C1)O2
InChIInChI=1S/C30H43NO5/c1-20-13-14-34-25(16-20)10-4-7-23-19-28-30(36-28)27(32)18-22(3)15-21(2)17-26-11-5-8-24(35-26)9-6-12-29(33)31-23/h4-6,8,10,12-13,21,23-28,30,32H,3,7,9,11,14-19H2,1-2H3,(H,31,33)/b10-4+,12-6+/t21-,23+,24-,25+,26-,27-,28+,30-/m0/s1
InChIKeyPJSCSXOQDUPBEU-OEOBRCGVSA-N
XLogP4.71
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.68
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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,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-9,22-dioxa-13-azatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one with MolForge

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Launch Full Analysis

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,7S,8S,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-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,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-9,22-dioxa-13-azatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one (CID 10207054) is (1R,3S,7S,8S,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-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,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-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,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-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/C=C/[C@@H]3CC(C)=CCO3)C[C@H]3O[C@H]3[C@@H](O)C1)O2.
What is the InChIKey of (1R,3S,7S,8S,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-9,22-dioxa-13-azatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one?
The InChIKey is PJSCSXOQDUPBEU-OEOBRCGVSA-N. The full InChI is InChI=1S/C30H43NO5/c1-20-13-14-34-25(16-20)10-4-7-23-19-28-30(36-28)27(32)18-22(3)15-21(2)17-26-11-5-8-24(35-26)9-6-12-29(33)31-23/h4-6,8,10,12-13,21,23-28,30,32H,3,7,9,11,14-19H2,1-2H3,(H,31,33)/b10-4+,12-6+/t21-,23+,24-,25+,26-,27-,28+,30-/m0/s1.
What are the key properties of (1R,3S,7S,8S,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-9,22-dioxa-13-azatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one?
(1R,3S,7S,8S,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-9,22-dioxa-13-azatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one has a molecular weight of 497.68 g/mol, XLogP of 4.71, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,7S,8S,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-9,22-dioxa-13-azatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one is sourced from PubChem (CID 10207054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).