[(4R,4aR,7R,7aR,12bS)-3-[(2-hydroxycyclopropyl)methyl]-7-(10-phenyldecan-5-ylamino)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate

C38H52N2O4 — CID 57000723

IUPAC[(4R,4aR,7R,7aR,12bS)-3-[(2-hydroxycyclopropyl)methyl]-7-(10-phenyldecan-5-ylamino)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
SMILESCCCCC(CCCCCc1ccccc1)N[C@@H]1CC[C@H]2[C@H]3Cc4ccc(OC(C)=O)c5c4[C@@]2(CCN3CC2CC2O)[C@H]1O5
InChIInChI=1S/C38H52N2O4/c1-3-4-14-29(15-10-6-9-13-26-11-7-5-8-12-26)39-31-18-17-30-32-22-27-16-19-34(43-25(2)41)36-35(27)38(30,37(31)44-36)20-21-40(32)24-28-23-33(28)42/h5,7-8,11-12,16,19,28-33,37,39,42H,3-4,6,9-10,13-15,17-18,20-24H2,1-2H3/t28?,29?,30-,31+,32+,33?,37-,38-/m0/s1
InChIKeyKIPHTLKGPLODQD-OVQRBSGMSA-N
MW600.84 g/mol
LogP6.35
Rot. Bonds14

About [(4R,4aR,7R,7aR,12bS)-3-[(2-hydroxycyclopropyl)methyl]-7-(10-phenyldecan-5-ylamino)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate

[(4R,4aR,7R,7aR,12bS)-3-[(2-hydroxycyclopropyl)methyl]-7-(10-phenyldecan-5-ylamino)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate (PubChem CID 57000723) has the molecular formula C38H52N2O4 and a molecular weight of 600.84 g/mol. Its IUPAC name is [(4R,4aR,7R,7aR,12bS)-3-[(2-hydroxycyclopropyl)methyl]-7-(10-phenyldecan-5-ylamino)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate.

Molecular Properties

Compound Name[(4R,4aR,7R,7aR,12bS)-3-[(2-hydroxycyclopropyl)methyl]-7-(10-phenyldecan-5-ylamino)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
PubChem CID57000723
Molecular FormulaC38H52N2O4
Molecular Weight600.84 g/mol
Exact Mass600.39
IUPAC Name[(4R,4aR,7R,7aR,12bS)-3-[(2-hydroxycyclopropyl)methyl]-7-(10-phenyldecan-5-ylamino)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
SMILESCCCCC(CCCCCc1ccccc1)N[C@@H]1CC[C@H]2[C@H]3Cc4ccc(OC(C)=O)c5c4[C@@]2(CCN3CC2CC2O)[C@H]1O5
InChIInChI=1S/C38H52N2O4/c1-3-4-14-29(15-10-6-9-13-26-11-7-5-8-12-26)39-31-18-17-30-32-22-27-16-19-34(43-25(2)41)36-35(27)38(30,37(31)44-36)20-21-40(32)24-28-23-33(28)42/h5,7-8,11-12,16,19,28-33,37,39,42H,3-4,6,9-10,13-15,17-18,20-24H2,1-2H3/t28?,29?,30-,31+,32+,33?,37-,38-/m0/s1
InChIKeyKIPHTLKGPLODQD-OVQRBSGMSA-N
XLogP6.35
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.84
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(4R,4aR,7R,7aR,12bS)-3-[(2-hydroxycyclopropyl)methyl]-7-(10-phenyldecan-5-ylamino)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate with MolForge

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Related Compounds

[(4R,4aR,7S,7aR,12bS)-3-[(2-hydroxycyclopropyl)methyl]-7-[6-phenylhexyl(3-phenylpropyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 57235848
[(4R,4aR,7R,7aR,12bS)-3-[(2-hydroxycyclopropyl)methyl]-7-[6-phenylhexyl(propan-2-yl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 57306853
[(4R,4aR,7S,7aR,12bS)-3-[(2-hydroxycyclopropyl)methyl]-7-[pentyl(6-phenylhexanoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 57080548
N-[(4R,4aR,7S,7aR,12bS)-3-[(2-hydroxycyclopropyl)methyl]-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-butyl-6-phenylhexanamide
CID 56990106
2-[[(4R,4aR,7R,7aR,12bS)-9-methoxy-7-[4-phenylbutyl(6-phenylhexyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]cyclopropan-1-ol
CID 57122132
[(4R,4aR,7S,7aR,12bS)-7-[butyl(8-phenyloctanoyl)amino]-3-(2-oxopropyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 57077752
[(4R,4aR,7R,7aR,12bS)-7-[butyl(8-phenyloctanoyl)amino]-3-(2-oxopropyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 57298636
[(4R,4aR,7R,7aR,12bS)-7-[2,2-diphenylethyl(6-phenylhexyl)amino]-3-(2-oxopropyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 57076916
[(4R,4aR,7S,7aR,12bS)-7-[2,2-diphenylethyl(6-phenylhexyl)amino]-3-(2-oxopropyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 57153871
[(4R,4aR,7R,7aR,12bS)-3-[(2-hydroxycyclopropyl)methyl]-7-[2-methylpropyl-(6-oxo-6-phenylhexanoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 57109721
[(4R,4aR,7R,7aR,12bS)-7-[cyclohexylmethyl(6-phenylhexanoyl)amino]-3-(2-oxopropyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 57279559
(2S,3S)-2-[[(4R,4aR,7R,7aR,12bS)-9-hydroxy-3-[(2-methoxycyclopropyl)methyl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-3-methylpentanoic acid
CID 91332745

Frequently Asked Questions

What is the IUPAC name of [(4R,4aR,7R,7aR,12bS)-3-[(2-hydroxycyclopropyl)methyl]-7-(10-phenyldecan-5-ylamino)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate?
The IUPAC name of [(4R,4aR,7R,7aR,12bS)-3-[(2-hydroxycyclopropyl)methyl]-7-(10-phenyldecan-5-ylamino)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate (CID 57000723) is [(4R,4aR,7R,7aR,12bS)-3-[(2-hydroxycyclopropyl)methyl]-7-(10-phenyldecan-5-ylamino)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate.
What is the SMILES notation for [(4R,4aR,7R,7aR,12bS)-3-[(2-hydroxycyclopropyl)methyl]-7-(10-phenyldecan-5-ylamino)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate?
The canonical SMILES for [(4R,4aR,7R,7aR,12bS)-3-[(2-hydroxycyclopropyl)methyl]-7-(10-phenyldecan-5-ylamino)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate is CCCCC(CCCCCc1ccccc1)N[C@@H]1CC[C@H]2[C@H]3Cc4ccc(OC(C)=O)c5c4[C@@]2(CCN3CC2CC2O)[C@H]1O5.
What is the InChIKey of [(4R,4aR,7R,7aR,12bS)-3-[(2-hydroxycyclopropyl)methyl]-7-(10-phenyldecan-5-ylamino)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate?
The InChIKey is KIPHTLKGPLODQD-OVQRBSGMSA-N. The full InChI is InChI=1S/C38H52N2O4/c1-3-4-14-29(15-10-6-9-13-26-11-7-5-8-12-26)39-31-18-17-30-32-22-27-16-19-34(43-25(2)41)36-35(27)38(30,37(31)44-36)20-21-40(32)24-28-23-33(28)42/h5,7-8,11-12,16,19,28-33,37,39,42H,3-4,6,9-10,13-15,17-18,20-24H2,1-2H3/t28?,29?,30-,31+,32+,33?,37-,38-/m0/s1.
What are the key properties of [(4R,4aR,7R,7aR,12bS)-3-[(2-hydroxycyclopropyl)methyl]-7-(10-phenyldecan-5-ylamino)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate?
[(4R,4aR,7R,7aR,12bS)-3-[(2-hydroxycyclopropyl)methyl]-7-(10-phenyldecan-5-ylamino)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate has a molecular weight of 600.84 g/mol, XLogP of 6.35, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aR,7R,7aR,12bS)-3-[(2-hydroxycyclopropyl)methyl]-7-(10-phenyldecan-5-ylamino)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate is sourced from PubChem (CID 57000723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).