(13aR,14S)-2,3,6-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-ol

C23H25NO4 — CID 162853244

IUPAC(13aR,14S)-2,3,6-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-ol
SMILESCOc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)[C@H](O)[C@H]1CCCN1C3
InChIInChI=1S/C23H25NO4/c1-26-13-6-7-14-15(9-13)16-10-20(27-2)21(28-3)11-17(16)22-18(14)12-24-8-4-5-19(24)23(22)25/h6-7,9-11,19,23,25H,4-5,8,12H2,1-3H3/t19-,23-/m1/s1
InChIKeyVEPWWLXWVFFRLY-AUSIDOKSSA-N
MW379.46 g/mol
LogP4.03
Rot. Bonds3

About (13aR,14S)-2,3,6-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-ol

(13aR,14S)-2,3,6-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-ol (PubChem CID 162853244) has the molecular formula C23H25NO4 and a molecular weight of 379.46 g/mol. Its IUPAC name is (13aR,14S)-2,3,6-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-ol.

Molecular Properties

Compound Name(13aR,14S)-2,3,6-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-ol
PubChem CID162853244
Molecular FormulaC23H25NO4
Molecular Weight379.46 g/mol
Exact Mass379.18
IUPAC Name(13aR,14S)-2,3,6-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-ol
SMILESCOc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)[C@H](O)[C@H]1CCCN1C3
InChIInChI=1S/C23H25NO4/c1-26-13-6-7-14-15(9-13)16-10-20(27-2)21(28-3)11-17(16)22-18(14)12-24-8-4-5-19(24)23(22)25/h6-7,9-11,19,23,25H,4-5,8,12H2,1-3H3/t19-,23-/m1/s1
InChIKeyVEPWWLXWVFFRLY-AUSIDOKSSA-N
XLogP4.03
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.03
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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Related Compounds

6,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-ol
CID 75167435
3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine-4,14-diol
CID 162855524
[(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
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
(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
(13aR)-2,3,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine
CID 102266018
N-butyl-3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-amine
CID 123881757
3,6-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-7-ol
CID 78090584
(13aS,14R)-N-benzyl-3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-amine
CID 46908712
[(13aS)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl] cyclopropanecarboxylate
CID 162665781
(21S)-4,5,10-trimethoxy-18-phenyl-16,18-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(14),2,4,6,8(13),9,11-heptaene
CID 53386926

Frequently Asked Questions

What is the IUPAC name of (13aR,14S)-2,3,6-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-ol?
The IUPAC name of (13aR,14S)-2,3,6-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-ol (CID 162853244) is (13aR,14S)-2,3,6-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-ol.
What is the SMILES notation for (13aR,14S)-2,3,6-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-ol?
The canonical SMILES for (13aR,14S)-2,3,6-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-ol is COc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)[C@H](O)[C@H]1CCCN1C3.
What is the InChIKey of (13aR,14S)-2,3,6-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-ol?
The InChIKey is VEPWWLXWVFFRLY-AUSIDOKSSA-N. The full InChI is InChI=1S/C23H25NO4/c1-26-13-6-7-14-15(9-13)16-10-20(27-2)21(28-3)11-17(16)22-18(14)12-24-8-4-5-19(24)23(22)25/h6-7,9-11,19,23,25H,4-5,8,12H2,1-3H3/t19-,23-/m1/s1.
What are the key properties of (13aR,14S)-2,3,6-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-ol?
(13aR,14S)-2,3,6-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-ol has a molecular weight of 379.46 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (13aR,14S)-2,3,6-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-ol is sourced from PubChem (CID 162853244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).