[(13aS)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl] cyclopropanecarboxylate

C26H27NO4 — CID 162665781

IUPAC[(13aS)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl] cyclopropanecarboxylate
SMILESCOc1cc2c3c(c4ccc(OC(=O)C5CC5)cc4c2cc1OC)CN1CCC[C@H]1C3
InChIInChI=1S/C26H27NO4/c1-29-24-12-21-19-10-16-4-3-9-27(16)14-23(19)18-8-7-17(31-26(28)15-5-6-15)11-20(18)22(21)13-25(24)30-2/h7-8,11-13,15-16H,3-6,9-10,14H2,1-2H3/t16-/m0/s1
InChIKeyJYVGKDJHOWULIP-INIZCTEOSA-N
MW417.51 g/mol
LogP4.85
Rot. Bonds4

About [(13aS)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl] cyclopropanecarboxylate

[(13aS)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl] cyclopropanecarboxylate (PubChem CID 162665781) has the molecular formula C26H27NO4 and a molecular weight of 417.51 g/mol. Its IUPAC name is [(13aS)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl] cyclopropanecarboxylate.

Molecular Properties

Compound Name[(13aS)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl] cyclopropanecarboxylate
PubChem CID162665781
Molecular FormulaC26H27NO4
Molecular Weight417.51 g/mol
Exact Mass417.19
IUPAC Name[(13aS)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl] cyclopropanecarboxylate
SMILESCOc1cc2c3c(c4ccc(OC(=O)C5CC5)cc4c2cc1OC)CN1CCC[C@H]1C3
InChIInChI=1S/C26H27NO4/c1-29-24-12-21-19-10-16-4-3-9-27(16)14-23(19)18-8-7-17(31-26(28)15-5-6-15)11-20(18)22(21)13-25(24)30-2/h7-8,11-13,15-16H,3-6,9-10,14H2,1-2H3/t16-/m0/s1
InChIKeyJYVGKDJHOWULIP-INIZCTEOSA-N
XLogP4.85
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(13aS)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl] ethyl carbonate
CID 162672562
(13aR)-2,3,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine
CID 102266018
3,6-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-7-ol
CID 78090584
(14aR)-2,3-dimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-6-ol
CID 118721768
(13aS)-6,7-dimethoxy-3-methyl-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine
CID 163852505
(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
2,3-dimethoxy-6-phenylmethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizine
CID 72720517
N-[(13aS)-6,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-3-yl]methanesulfonamide
CID 46187498
2-[[(13aR)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl]oxy]ethyl (2S)-2-amino-3-phenylpropanoate
CID 162643637
4,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-3-ol
CID 59452495
2-methylpropyl N-[(13aS)-6,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-3-yl]carbamate;hydrochloride
CID 87368479

Frequently Asked Questions

What is the IUPAC name of [(13aS)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl] cyclopropanecarboxylate?
The IUPAC name of [(13aS)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl] cyclopropanecarboxylate (CID 162665781) is [(13aS)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl] cyclopropanecarboxylate.
What is the SMILES notation for [(13aS)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl] cyclopropanecarboxylate?
The canonical SMILES for [(13aS)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl] cyclopropanecarboxylate is COc1cc2c3c(c4ccc(OC(=O)C5CC5)cc4c2cc1OC)CN1CCC[C@H]1C3.
What is the InChIKey of [(13aS)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl] cyclopropanecarboxylate?
The InChIKey is JYVGKDJHOWULIP-INIZCTEOSA-N. The full InChI is InChI=1S/C26H27NO4/c1-29-24-12-21-19-10-16-4-3-9-27(16)14-23(19)18-8-7-17(31-26(28)15-5-6-15)11-20(18)22(21)13-25(24)30-2/h7-8,11-13,15-16H,3-6,9-10,14H2,1-2H3/t16-/m0/s1.
What are the key properties of [(13aS)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl] cyclopropanecarboxylate?
[(13aS)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl] cyclopropanecarboxylate has a molecular weight of 417.51 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(13aS)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl] cyclopropanecarboxylate is sourced from PubChem (CID 162665781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).