(13aR)-2,3,6-trimethoxy-10-oxido-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-10-ium

C23H25NO4 — CID 10339670

IUPAC(13aR)-2,3,6-trimethoxy-10-oxido-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-10-ium
SMILESCOc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)C[C@H]1CCC[N+]1([O-])C3
InChIInChI=1S/C23H25NO4/c1-26-15-6-7-16-18(10-15)20-12-23(28-3)22(27-2)11-19(20)17-9-14-5-4-8-24(14,25)13-21(16)17/h6-7,10-12,14H,4-5,8-9,13H2,1-3H3/t14-,24?/m1/s1
InChIKeyMUSNTDDWXDJEFG-GMBBYQRISA-N
MW379.46 g/mol
LogP4.55
Rot. Bonds3

About (13aR)-2,3,6-trimethoxy-10-oxido-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-10-ium

(13aR)-2,3,6-trimethoxy-10-oxido-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-10-ium (PubChem CID 10339670) has the molecular formula C23H25NO4 and a molecular weight of 379.46 g/mol. Its IUPAC name is (13aR)-2,3,6-trimethoxy-10-oxido-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-10-ium.

Molecular Properties

Compound Name(13aR)-2,3,6-trimethoxy-10-oxido-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-10-ium
PubChem CID10339670
Molecular FormulaC23H25NO4
Molecular Weight379.46 g/mol
Exact Mass379.18
IUPAC Name(13aR)-2,3,6-trimethoxy-10-oxido-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-10-ium
SMILESCOc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)C[C@H]1CCC[N+]1([O-])C3
InChIInChI=1S/C23H25NO4/c1-26-15-6-7-16-18(10-15)20-12-23(28-3)22(27-2)11-19(20)17-9-14-5-4-8-24(14,25)13-21(16)17/h6-7,10-12,14H,4-5,8-9,13H2,1-3H3/t14-,24?/m1/s1
InChIKeyMUSNTDDWXDJEFG-GMBBYQRISA-N
XLogP4.55
TPSA50.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (13aR)-2,3,6-trimethoxy-10-oxido-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-10-ium?
The IUPAC name of (13aR)-2,3,6-trimethoxy-10-oxido-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-10-ium (CID 10339670) is (13aR)-2,3,6-trimethoxy-10-oxido-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-10-ium.
What is the SMILES notation for (13aR)-2,3,6-trimethoxy-10-oxido-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-10-ium?
The canonical SMILES for (13aR)-2,3,6-trimethoxy-10-oxido-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-10-ium is COc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)C[C@H]1CCC[N+]1([O-])C3.
What is the InChIKey of (13aR)-2,3,6-trimethoxy-10-oxido-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-10-ium?
The InChIKey is MUSNTDDWXDJEFG-GMBBYQRISA-N. The full InChI is InChI=1S/C23H25NO4/c1-26-15-6-7-16-18(10-15)20-12-23(28-3)22(27-2)11-19(20)17-9-14-5-4-8-24(14,25)13-21(16)17/h6-7,10-12,14H,4-5,8-9,13H2,1-3H3/t14-,24?/m1/s1.
What are the key properties of (13aR)-2,3,6-trimethoxy-10-oxido-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-10-ium?
(13aR)-2,3,6-trimethoxy-10-oxido-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-10-ium has a molecular weight of 379.46 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (13aR)-2,3,6-trimethoxy-10-oxido-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-10-ium is sourced from PubChem (CID 10339670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).