(13aS)-7-methoxy-3,6-dimethyl-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine;2-(formyloxymethyl)-2-hydroxybutanedioic acid;methane

C30H37NO8 — CID 158594265

IUPAC(13aS)-7-methoxy-3,6-dimethyl-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine;2-(formyloxymethyl)-2-hydroxybutanedioic acid;methane
SMILESC.COc1cc2c3c(c4ccc(C)cc4c2cc1C)C[C@@H]1CCCN1C3.O=COCC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C23H25NO.C6H8O7.CH4/c1-14-6-7-17-18(9-14)19-10-15(2)23(25-3)12-21(19)22-13-24-8-4-5-16(24)11-20(17)22;7-3-13-2-6(12,5(10)11)1-4(8)9;/h6-7,9-10,12,16H,4-5,8,11,13H2,1-3H3;3,12H,1-2H2,(H,8,9)(H,10,11);1H4/t16-;;/m0../s1
InChIKeyHUVCSSOARRNERN-SQKCAUCHSA-N
MW539.63 g/mol
LogP4.22
Rot. Bonds7

About (13aS)-7-methoxy-3,6-dimethyl-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine;2-(formyloxymethyl)-2-hydroxybutanedioic acid;methane

(13aS)-7-methoxy-3,6-dimethyl-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine;2-(formyloxymethyl)-2-hydroxybutanedioic acid;methane (PubChem CID 158594265) has the molecular formula C30H37NO8 and a molecular weight of 539.63 g/mol. Its IUPAC name is (13aS)-7-methoxy-3,6-dimethyl-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine;2-(formyloxymethyl)-2-hydroxybutanedioic acid;methane.

Molecular Properties

Compound Name(13aS)-7-methoxy-3,6-dimethyl-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine;2-(formyloxymethyl)-2-hydroxybutanedioic acid;methane
PubChem CID158594265
Molecular FormulaC30H37NO8
Molecular Weight539.63 g/mol
Exact Mass539.25
IUPAC Name(13aS)-7-methoxy-3,6-dimethyl-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine;2-(formyloxymethyl)-2-hydroxybutanedioic acid;methane
SMILESC.COc1cc2c3c(c4ccc(C)cc4c2cc1C)C[C@@H]1CCCN1C3.O=COCC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C23H25NO.C6H8O7.CH4/c1-14-6-7-17-18(9-14)19-10-15(2)23(25-3)12-21(19)22-13-24-8-4-5-16(24)11-20(17)22;7-3-13-2-6(12,5(10)11)1-4(8)9;/h6-7,9-10,12,16H,4-5,8,11,13H2,1-3H3;3,12H,1-2H2,(H,8,9)(H,10,11);1H4/t16-;;/m0../s1
InChIKeyHUVCSSOARRNERN-SQKCAUCHSA-N
XLogP4.22
TPSA133.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.63
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (13aS)-7-methoxy-3,6-dimethyl-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine;2-(formyloxymethyl)-2-hydroxybutanedioic acid;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (13aS)-7-methoxy-3,6-dimethyl-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine;2-(formyloxymethyl)-2-hydroxybutanedioic acid;methane?
The IUPAC name of (13aS)-7-methoxy-3,6-dimethyl-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine;2-(formyloxymethyl)-2-hydroxybutanedioic acid;methane (CID 158594265) is (13aS)-7-methoxy-3,6-dimethyl-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine;2-(formyloxymethyl)-2-hydroxybutanedioic acid;methane.
What is the SMILES notation for (13aS)-7-methoxy-3,6-dimethyl-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine;2-(formyloxymethyl)-2-hydroxybutanedioic acid;methane?
The canonical SMILES for (13aS)-7-methoxy-3,6-dimethyl-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine;2-(formyloxymethyl)-2-hydroxybutanedioic acid;methane is C.COc1cc2c3c(c4ccc(C)cc4c2cc1C)C[C@@H]1CCCN1C3.O=COCC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of (13aS)-7-methoxy-3,6-dimethyl-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine;2-(formyloxymethyl)-2-hydroxybutanedioic acid;methane?
The InChIKey is HUVCSSOARRNERN-SQKCAUCHSA-N. The full InChI is InChI=1S/C23H25NO.C6H8O7.CH4/c1-14-6-7-17-18(9-14)19-10-15(2)23(25-3)12-21(19)22-13-24-8-4-5-16(24)11-20(17)22;7-3-13-2-6(12,5(10)11)1-4(8)9;/h6-7,9-10,12,16H,4-5,8,11,13H2,1-3H3;3,12H,1-2H2,(H,8,9)(H,10,11);1H4/t16-;;/m0../s1.
What are the key properties of (13aS)-7-methoxy-3,6-dimethyl-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine;2-(formyloxymethyl)-2-hydroxybutanedioic acid;methane?
(13aS)-7-methoxy-3,6-dimethyl-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine;2-(formyloxymethyl)-2-hydroxybutanedioic acid;methane has a molecular weight of 539.63 g/mol, XLogP of 4.22, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (13aS)-7-methoxy-3,6-dimethyl-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine;2-(formyloxymethyl)-2-hydroxybutanedioic acid;methane is sourced from PubChem (CID 158594265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).