(13aS)-2,3,6,7-tetramethoxy-11,12,13,13a-tetrahydro-9H-phenanthro[9,10-f]indolizin-14-one

C24H25NO5 — CID 11315764

IUPAC(13aS)-2,3,6,7-tetramethoxy-11,12,13,13a-tetrahydro-9H-phenanthro[9,10-f]indolizin-14-one
SMILESCOc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)C(=O)[C@@H]1CCCN1C3
InChIInChI=1S/C24H25NO5/c1-27-19-8-13-14-9-20(28-2)22(30-4)11-16(14)23-17(15(13)10-21(19)29-3)12-25-7-5-6-18(25)24(23)26/h8-11,18H,5-7,12H2,1-4H3/t18-/m0/s1
InChIKeyUJOGCRIJEBLXDO-SFHVURJKSA-N
MW407.47 g/mol
LogP4.19
Rot. Bonds4

About (13aS)-2,3,6,7-tetramethoxy-11,12,13,13a-tetrahydro-9H-phenanthro[9,10-f]indolizin-14-one

(13aS)-2,3,6,7-tetramethoxy-11,12,13,13a-tetrahydro-9H-phenanthro[9,10-f]indolizin-14-one (PubChem CID 11315764) has the molecular formula C24H25NO5 and a molecular weight of 407.47 g/mol. Its IUPAC name is (13aS)-2,3,6,7-tetramethoxy-11,12,13,13a-tetrahydro-9H-phenanthro[9,10-f]indolizin-14-one.

Molecular Properties

Compound Name(13aS)-2,3,6,7-tetramethoxy-11,12,13,13a-tetrahydro-9H-phenanthro[9,10-f]indolizin-14-one
PubChem CID11315764
Molecular FormulaC24H25NO5
Molecular Weight407.47 g/mol
Exact Mass407.17
IUPAC Name(13aS)-2,3,6,7-tetramethoxy-11,12,13,13a-tetrahydro-9H-phenanthro[9,10-f]indolizin-14-one
SMILESCOc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)C(=O)[C@@H]1CCCN1C3
InChIInChI=1S/C24H25NO5/c1-27-19-8-13-14-9-20(28-2)22(30-4)11-16(14)23-17(15(13)10-21(19)29-3)12-25-7-5-6-18(25)24(23)26/h8-11,18H,5-7,12H2,1-4H3/t18-/m0/s1
InChIKeyUJOGCRIJEBLXDO-SFHVURJKSA-N
XLogP4.19
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(13aR)-6,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine
CID 102266023
(13aR)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine
CID 102266022
(13aR)-2,3,4,6,7-pentamethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine
CID 163021537
(13aR)-2,3,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine
CID 102266018
(13aS)-6,7-dimethoxy-3-methyl-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine
CID 163852505
6,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-ol
CID 75167435
N-[(13aS)-6,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-3-yl]methanesulfonamide
CID 46187498
3-fluoro-6,7-dimethoxy-9,12,13,13a-tetrahydrophenanthro[9,10-f]indolizine-11,14-dione
CID 163640797
(13aR,14R)-3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-amine
CID 72709742
(13aS,14S)-3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-amine
CID 46908714
[(13aS)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl] cyclopropanecarboxylate
CID 162665781
(14aR)-2,3-dimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-6-ol
CID 118721768

Frequently Asked Questions

What is the IUPAC name of (13aS)-2,3,6,7-tetramethoxy-11,12,13,13a-tetrahydro-9H-phenanthro[9,10-f]indolizin-14-one?
The IUPAC name of (13aS)-2,3,6,7-tetramethoxy-11,12,13,13a-tetrahydro-9H-phenanthro[9,10-f]indolizin-14-one (CID 11315764) is (13aS)-2,3,6,7-tetramethoxy-11,12,13,13a-tetrahydro-9H-phenanthro[9,10-f]indolizin-14-one.
What is the SMILES notation for (13aS)-2,3,6,7-tetramethoxy-11,12,13,13a-tetrahydro-9H-phenanthro[9,10-f]indolizin-14-one?
The canonical SMILES for (13aS)-2,3,6,7-tetramethoxy-11,12,13,13a-tetrahydro-9H-phenanthro[9,10-f]indolizin-14-one is COc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)C(=O)[C@@H]1CCCN1C3.
What is the InChIKey of (13aS)-2,3,6,7-tetramethoxy-11,12,13,13a-tetrahydro-9H-phenanthro[9,10-f]indolizin-14-one?
The InChIKey is UJOGCRIJEBLXDO-SFHVURJKSA-N. The full InChI is InChI=1S/C24H25NO5/c1-27-19-8-13-14-9-20(28-2)22(30-4)11-16(14)23-17(15(13)10-21(19)29-3)12-25-7-5-6-18(25)24(23)26/h8-11,18H,5-7,12H2,1-4H3/t18-/m0/s1.
What are the key properties of (13aS)-2,3,6,7-tetramethoxy-11,12,13,13a-tetrahydro-9H-phenanthro[9,10-f]indolizin-14-one?
(13aS)-2,3,6,7-tetramethoxy-11,12,13,13a-tetrahydro-9H-phenanthro[9,10-f]indolizin-14-one has a molecular weight of 407.47 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (13aS)-2,3,6,7-tetramethoxy-11,12,13,13a-tetrahydro-9H-phenanthro[9,10-f]indolizin-14-one is sourced from PubChem (CID 11315764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).