(1R,3S,7S,8R,10R,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-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

C31H45NO5 — CID 10229400

IUPAC(1R,3S,7S,8R,10R,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-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](O)/C=C/[C@@H]3CC(C)=CCO3)C[C@H]3C[C@H]3[C@@H](O)C1)O2
InChIInChI=1S/C31H45NO5/c1-20-12-13-36-25(15-20)10-11-29(33)28-19-23-18-27(23)30(34)17-22(3)14-21(2)16-26-8-4-6-24(37-26)7-5-9-31(35)32-28/h4-6,9-12,21,23-30,33-34H,3,7-8,13-19H2,1-2H3,(H,32,35)/b9-5+,11-10+/t21-,23+,24-,25+,26-,27+,28-,29-,30-/m0/s1
InChIKeyAQXBFJBVDWVMCS-GYMXTMSXSA-N
MW511.70 g/mol
LogP4.55
Rot. Bonds3

About (1R,3S,7S,8R,10R,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-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-hydroxy-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 10229400) has the molecular formula C31H45NO5 and a molecular weight of 511.70 g/mol. Its IUPAC name is (1R,3S,7S,8R,10R,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-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-hydroxy-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 CID10229400
Molecular FormulaC31H45NO5
Molecular Weight511.70 g/mol
Exact Mass511.33
IUPAC Name(1R,3S,7S,8R,10R,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-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](O)/C=C/[C@@H]3CC(C)=CCO3)C[C@H]3C[C@H]3[C@@H](O)C1)O2
InChIInChI=1S/C31H45NO5/c1-20-12-13-36-25(15-20)10-11-29(33)28-19-23-18-27(23)30(34)17-22(3)14-21(2)16-26-8-4-6-24(37-26)7-5-9-31(35)32-28/h4-6,9-12,21,23-30,33-34H,3,7-8,13-19H2,1-2H3,(H,32,35)/b9-5+,11-10+/t21-,23+,24-,25+,26-,27+,28-,29-,30-/m0/s1
InChIKeyAQXBFJBVDWVMCS-GYMXTMSXSA-N
XLogP4.55
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.70
LogP ≤ 54.55
H-Bond Donors ≤ 53
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-hydroxy-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-hydroxy-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-hydroxy-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 10229400) is (1R,3S,7S,8R,10R,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-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-hydroxy-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-hydroxy-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](O)/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,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-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 AQXBFJBVDWVMCS-GYMXTMSXSA-N. The full InChI is InChI=1S/C31H45NO5/c1-20-12-13-36-25(15-20)10-11-29(33)28-19-23-18-27(23)30(34)17-22(3)14-21(2)16-26-8-4-6-24(37-26)7-5-9-31(35)32-28/h4-6,9-12,21,23-30,33-34H,3,7-8,13-19H2,1-2H3,(H,32,35)/b9-5+,11-10+/t21-,23+,24-,25+,26-,27+,28-,29-,30-/m0/s1.
What are the key properties of (1R,3S,7S,8R,10R,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-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-hydroxy-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 511.70 g/mol, XLogP of 4.55, 3 rotatable bonds, 3 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-hydroxy-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 10229400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).