(14aR,15R)-2,3,6-trimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-15-ol

C24H27NO4 — CID 11843703

IUPAC(14aR,15R)-2,3,6-trimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-15-ol
SMILESCOc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)[C@@H](O)[C@H]1CCCCN1C3
InChIInChI=1S/C24H27NO4/c1-27-14-7-8-15-16(10-14)17-11-21(28-2)22(29-3)12-18(17)23-19(15)13-25-9-5-4-6-20(25)24(23)26/h7-8,10-12,20,24,26H,4-6,9,13H2,1-3H3/t20-,24+/m1/s1
InChIKeyKKXLHPYVIGADHN-YKSBVNFPSA-N
MW393.48 g/mol
LogP4.42
Rot. Bonds3

About (14aR,15R)-2,3,6-trimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-15-ol

(14aR,15R)-2,3,6-trimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-15-ol (PubChem CID 11843703) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is (14aR,15R)-2,3,6-trimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-15-ol.

Molecular Properties

Compound Name(14aR,15R)-2,3,6-trimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-15-ol
PubChem CID11843703
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Name(14aR,15R)-2,3,6-trimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-15-ol
SMILESCOc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)[C@@H](O)[C@H]1CCCCN1C3
InChIInChI=1S/C24H27NO4/c1-27-14-7-8-15-16(10-14)17-11-21(28-2)22(29-3)12-18(17)23-19(15)13-25-9-5-4-6-20(25)24(23)26/h7-8,10-12,20,24,26H,4-6,9,13H2,1-3H3/t20-,24+/m1/s1
InChIKeyKKXLHPYVIGADHN-YKSBVNFPSA-N
XLogP4.42
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (14aR,15R)-2,3,6-trimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-15-ol?
The IUPAC name of (14aR,15R)-2,3,6-trimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-15-ol (CID 11843703) is (14aR,15R)-2,3,6-trimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-15-ol.
What is the SMILES notation for (14aR,15R)-2,3,6-trimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-15-ol?
The canonical SMILES for (14aR,15R)-2,3,6-trimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-15-ol is COc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)[C@@H](O)[C@H]1CCCCN1C3.
What is the InChIKey of (14aR,15R)-2,3,6-trimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-15-ol?
The InChIKey is KKXLHPYVIGADHN-YKSBVNFPSA-N. The full InChI is InChI=1S/C24H27NO4/c1-27-14-7-8-15-16(10-14)17-11-21(28-2)22(29-3)12-18(17)23-19(15)13-25-9-5-4-6-20(25)24(23)26/h7-8,10-12,20,24,26H,4-6,9,13H2,1-3H3/t20-,24+/m1/s1.
What are the key properties of (14aR,15R)-2,3,6-trimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-15-ol?
(14aR,15R)-2,3,6-trimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-15-ol has a molecular weight of 393.48 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (14aR,15R)-2,3,6-trimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-15-ol is sourced from PubChem (CID 11843703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).