(13aR)-2,3,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine

C23H25NO3 — CID 102266018

IUPAC(13aR)-2,3,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine
SMILESCOc1ccc2c(c1)c1c(c3cc(OC)c(OC)cc32)C[C@H]2CCCN2C1
InChIInChI=1S/C23H25NO3/c1-25-15-6-7-16-18(10-15)21-13-24-8-4-5-14(24)9-17(21)20-12-23(27-3)22(26-2)11-19(16)20/h6-7,10-12,14H,4-5,8-9,13H2,1-3H3/t14-/m1/s1
InChIKeyVETDZFCQDQOPFC-CQSZACIVSA-N
MW363.46 g/mol
LogP4.54
Rot. Bonds3

About (13aR)-2,3,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine

(13aR)-2,3,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine (PubChem CID 102266018) has the molecular formula C23H25NO3 and a molecular weight of 363.46 g/mol. Its IUPAC name is (13aR)-2,3,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine.

Molecular Properties

Compound Name(13aR)-2,3,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine
PubChem CID102266018
Molecular FormulaC23H25NO3
Molecular Weight363.46 g/mol
Exact Mass363.18
IUPAC Name(13aR)-2,3,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine
SMILESCOc1ccc2c(c1)c1c(c3cc(OC)c(OC)cc32)C[C@H]2CCCN2C1
InChIInChI=1S/C23H25NO3/c1-25-15-6-7-16-18(10-15)21-13-24-8-4-5-14(24)9-17(21)20-12-23(27-3)22(26-2)11-19(16)20/h6-7,10-12,14H,4-5,8-9,13H2,1-3H3/t14-/m1/s1
InChIKeyVETDZFCQDQOPFC-CQSZACIVSA-N
XLogP4.54
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,6-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-7-ol
CID 78090584
(13aR)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine
CID 102266022
(13aR)-6,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine
CID 102266023
(13aS)-6,7-dimethoxy-3-methyl-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine
CID 163852505
[(13aS)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl] cyclopropanecarboxylate
CID 162665781
[(13aS)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl] ethyl carbonate
CID 162672562
(14aR)-2,3-dimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-6-ol
CID 118721768
2,3-dimethoxy-6-phenylmethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizine
CID 72720517
(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

Frequently Asked Questions

What is the IUPAC name of (13aR)-2,3,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine?
The IUPAC name of (13aR)-2,3,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine (CID 102266018) is (13aR)-2,3,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine.
What is the SMILES notation for (13aR)-2,3,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine?
The canonical SMILES for (13aR)-2,3,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine is COc1ccc2c(c1)c1c(c3cc(OC)c(OC)cc32)C[C@H]2CCCN2C1.
What is the InChIKey of (13aR)-2,3,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine?
The InChIKey is VETDZFCQDQOPFC-CQSZACIVSA-N. The full InChI is InChI=1S/C23H25NO3/c1-25-15-6-7-16-18(10-15)21-13-24-8-4-5-14(24)9-17(21)20-12-23(27-3)22(26-2)11-19(16)20/h6-7,10-12,14H,4-5,8-9,13H2,1-3H3/t14-/m1/s1.
What are the key properties of (13aR)-2,3,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine?
(13aR)-2,3,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine has a molecular weight of 363.46 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (13aR)-2,3,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine is sourced from PubChem (CID 102266018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).