3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine-4,14-diol

C23H25NO5 — CID 162855524

IUPAC3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine-4,14-diol
SMILESCOc1cc2c3c(c4ccc(OC)c(O)c4c2cc1OC)C(O)C1CCCN1C3
InChIInChI=1S/C23H25NO5/c1-27-17-7-6-12-20(23(17)26)14-10-19(29-3)18(28-2)9-13(14)15-11-24-8-4-5-16(24)22(25)21(12)15/h6-7,9-10,16,22,25-26H,4-5,8,11H2,1-3H3
InChIKeyHMWZRDCCBKOTQZ-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.74
Rot. Bonds3

About 3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine-4,14-diol

3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine-4,14-diol (PubChem CID 162855524) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is 3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine-4,14-diol.

Molecular Properties

Compound Name3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine-4,14-diol
PubChem CID162855524
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Name3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine-4,14-diol
SMILESCOc1cc2c3c(c4ccc(OC)c(O)c4c2cc1OC)C(O)C1CCCN1C3
InChIInChI=1S/C23H25NO5/c1-27-17-7-6-12-20(23(17)26)14-10-19(29-3)18(28-2)9-13(14)15-11-24-8-4-5-16(24)22(25)21(12)15/h6-7,9-10,16,22,25-26H,4-5,8,11H2,1-3H3
InChIKeyHMWZRDCCBKOTQZ-UHFFFAOYSA-N
XLogP3.74
TPSA71.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.74
H-Bond Donors ≤ 52
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,14S)-2,3,6-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-ol
CID 162853244
6,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-ol
CID 75167435
[(13aS,14S)-14-hydroxy-6,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-3-yl] N,N-dimethylcarbamate;hydrochloride
CID 87368427
(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
4,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-3-ol
CID 59452495
(13aR)-2,3,4,6,7-pentamethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine
CID 163021537
N-butyl-3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-amine
CID 123881757
(13aR)-2,3,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine
CID 102266018
(13aS,14R)-N-benzyl-3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-amine
CID 46908712
3,6-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-7-ol
CID 78090584
N-[(13aS,14S)-2,3,6-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-yl]-2,2-dimethylpropanamide
CID 57395709

Frequently Asked Questions

What is the IUPAC name of 3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine-4,14-diol?
The IUPAC name of 3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine-4,14-diol (CID 162855524) is 3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine-4,14-diol.
What is the SMILES notation for 3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine-4,14-diol?
The canonical SMILES for 3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine-4,14-diol is COc1cc2c3c(c4ccc(OC)c(O)c4c2cc1OC)C(O)C1CCCN1C3.
What is the InChIKey of 3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine-4,14-diol?
The InChIKey is HMWZRDCCBKOTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO5/c1-27-17-7-6-12-20(23(17)26)14-10-19(29-3)18(28-2)9-13(14)15-11-24-8-4-5-16(24)22(25)21(12)15/h6-7,9-10,16,22,25-26H,4-5,8,11H2,1-3H3.
What are the key properties of 3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine-4,14-diol?
3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine-4,14-diol has a molecular weight of 395.46 g/mol, XLogP of 3.74, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine-4,14-diol is sourced from PubChem (CID 162855524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).