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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 79720-73-3, [(15s,19s)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]methyl 3,4,5-trimethoxybenzoate, Dtxsid201000691, (eburnamenin-14-yl)methyl 3,4,5-trimethoxybenzoate, Eburnamenine-14-methanol, 3,4,5-trimethoxybenzoate (ester), (3alpha,16alpha)-

Molecular Formula

C₃₀H₃₄N₂O₅

Molecular Weight

502.6 g/mol

InChI Key

VYHPNRMBGSEPHR-DGPALRBDSA-N

1 2D Structure

Rgh 4417

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]methyl 3,4,5-trimethoxybenzoate

2.1.2 InChI

InChI=1S/C30H34N2O5/c1-5-30-12-8-13-31-14-11-22-21-9-6-7-10-23(21)32(26(22)28(30)31)20(17-30)18-37-29(33)19-15-24(34-2)27(36-4)25(16-19)35-3/h6-7,9-10,15-17,28H,5,8,11-14,18H2,1-4H3/t28-,30+/m1/s1

2.1.3 InChI Key

VYHPNRMBGSEPHR-DGPALRBDSA-N

2.1.4 Canonical SMILES

CCC12CCCN3C1C4=C(CC3)C5=CC=CC=C5N4C(=C2)COC(=O)C6=CC(=C(C(=C6)OC)OC)OC

2.1.5 Isomeric SMILES

CC[C@@]12CCCN3[C@@H]1C4=C(CC3)C5=CC=CC=C5N4C(=C2)COC(=O)C6=CC(=C(C(=C6)OC)OC)OC

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Rgh 4417

2. Rgh-4417

2.2.2 Depositor-Supplied Synonyms

1. 79720-73-3

2. [(15s,19s)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]methyl 3,4,5-trimethoxybenzoate

3. Dtxsid201000691

4. (eburnamenin-14-yl)methyl 3,4,5-trimethoxybenzoate

5. Eburnamenine-14-methanol, 3,4,5-trimethoxybenzoate (ester), (3alpha,16alpha)-

2.3 Create Date

2005-08-09

3 Chemical and Physical Properties

Molecular Formula	C₃₀H₃₄N₂O₅
Molecular Weight	502.6 g/mol
XLogP3	5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	8
Exact Mass	502.24677219 g/mol
Monoisotopic Mass	502.24677219 g/mol
Topological Polar Surface Area	62.2 Å²
Heavy Atom Count	37
Formal Charge	0
Complexity	866
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1