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

C24H27NO4 — CID 129175488

IUPAC(13R,14aS)-3,6-bis(hydroxymethyl)-2-methoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-13-ol
SMILESCOc1cc2c3c(c4ccc(CO)cc4c2cc1CO)CN1CC[C@@H](O)C[C@@H]1C3
InChIInChI=1S/C24H27NO4/c1-29-24-10-22-20(7-15(24)13-27)19-6-14(12-26)2-3-18(19)23-11-25-5-4-17(28)8-16(25)9-21(22)23/h2-3,6-7,10,16-17,26-28H,4-5,8-9,11-13H2,1H3/t16-,17-/m1/s1
InChIKeyCONWSUJOVSWKJL-IAGOWNOFSA-N
MW393.48 g/mol
LogP2.87
Rot. Bonds3

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

(13R,14aS)-3,6-bis(hydroxymethyl)-2-methoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-13-ol (PubChem CID 129175488) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is (13R,14aS)-3,6-bis(hydroxymethyl)-2-methoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-13-ol.

Molecular Properties

Compound Name(13R,14aS)-3,6-bis(hydroxymethyl)-2-methoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-13-ol
PubChem CID129175488
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Name(13R,14aS)-3,6-bis(hydroxymethyl)-2-methoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-13-ol
SMILESCOc1cc2c3c(c4ccc(CO)cc4c2cc1CO)CN1CC[C@@H](O)C[C@@H]1C3
InChIInChI=1S/C24H27NO4/c1-29-24-10-22-20(7-15(24)13-27)19-6-14(12-26)2-3-18(19)23-11-25-5-4-17(28)8-16(25)9-21(22)23/h2-3,6-7,10,16-17,26-28H,4-5,8-9,11-13H2,1H3/t16-,17-/m1/s1
InChIKeyCONWSUJOVSWKJL-IAGOWNOFSA-N
XLogP2.87
TPSA73.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (13R,14aS)-3,6-bis(hydroxymethyl)-2-methoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-13-ol with MolForge

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Related Compounds

(14aR)-11,12,13,14,14a,15-Hexahydro-2,3,6-trimethoxy-9H-phenanthro(9,10-b)quinolizine
CID 92765
2,3,6-trimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizine
CID 3750957
(R)-(-)-2-methoxy-11-hydroxyaporphine
CID 24766199
Tylophorinine
CID 264751
(14aR,15R)-2,3,6-trimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-15-ol
CID 11843703
Korupensamine A
CID 392421
Dibenzo[f,h]pyrrolo[1,2-b]isoquinolin-14-ol, 9,11,12,13,13a,14-hexahydro-3,6,7-trimethoxy-, (13aS-cis)-
CID 21769008
(R)-(-)-N-propyl-2-methoxy-11-hydroxynoraporphine
CID 24800688
1-[(2,4-Dimethoxyphenyl)(morpholin-4-yl)methyl]naphthalen-2-ol
CID 621551
(13aS,14S)-3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-ol
CID 46182877
Ancistroealaine B
CID 10364043
N-acetyldioncophylline A
CID 10550013

Frequently Asked Questions

What is the IUPAC name of (13R,14aS)-3,6-bis(hydroxymethyl)-2-methoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-13-ol?
The IUPAC name of (13R,14aS)-3,6-bis(hydroxymethyl)-2-methoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-13-ol (CID 129175488) is (13R,14aS)-3,6-bis(hydroxymethyl)-2-methoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-13-ol.
What is the SMILES notation for (13R,14aS)-3,6-bis(hydroxymethyl)-2-methoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-13-ol?
The canonical SMILES for (13R,14aS)-3,6-bis(hydroxymethyl)-2-methoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-13-ol is COc1cc2c3c(c4ccc(CO)cc4c2cc1CO)CN1CC[C@@H](O)C[C@@H]1C3.
What is the InChIKey of (13R,14aS)-3,6-bis(hydroxymethyl)-2-methoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-13-ol?
The InChIKey is CONWSUJOVSWKJL-IAGOWNOFSA-N. The full InChI is InChI=1S/C24H27NO4/c1-29-24-10-22-20(7-15(24)13-27)19-6-14(12-26)2-3-18(19)23-11-25-5-4-17(28)8-16(25)9-21(22)23/h2-3,6-7,10,16-17,26-28H,4-5,8-9,11-13H2,1H3/t16-,17-/m1/s1.
What are the key properties of (13R,14aS)-3,6-bis(hydroxymethyl)-2-methoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-13-ol?
(13R,14aS)-3,6-bis(hydroxymethyl)-2-methoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-13-ol has a molecular weight of 393.48 g/mol, XLogP of 2.87, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (13R,14aS)-3,6-bis(hydroxymethyl)-2-methoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-13-ol is sourced from PubChem (CID 129175488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).