[(4aS,7aS,12bR)-3-(cyclopropylmethyl)-4a,7a-dihydroxy-7-methylidene-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxymethyl hexadecyl carbonate

C39H59NO7 — CID 153316441

IUPAC[(4aS,7aS,12bR)-3-(cyclopropylmethyl)-4a,7a-dihydroxy-7-methylidene-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxymethyl hexadecyl carbonate
SMILESC=C1CC[C@@]2(O)C3Cc4ccc(OCOC(=O)OCCCCCCCCCCCCCCCC)c5c4[C@@]2(CCN3CC2CC2)[C@@]1(O)O5
InChIInChI=1S/C39H59NO7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25-44-36(41)46-28-45-32-20-19-31-26-33-38(42)22-21-29(2)39(43)37(38,34(31)35(32)47-39)23-24-40(33)27-30-17-18-30/h19-20,30,33,42-43H,2-18,21-28H2,1H3/t33?,37-,38-,39+/m1/s1
InChIKeyNFPKFEUYQKUBTF-NHCZQDFESA-N
MW653.90 g/mol
LogP8.10
Rot. Bonds20

About [(4aS,7aS,12bR)-3-(cyclopropylmethyl)-4a,7a-dihydroxy-7-methylidene-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxymethyl hexadecyl carbonate

[(4aS,7aS,12bR)-3-(cyclopropylmethyl)-4a,7a-dihydroxy-7-methylidene-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxymethyl hexadecyl carbonate (PubChem CID 153316441) has the molecular formula C39H59NO7 and a molecular weight of 653.90 g/mol. Its IUPAC name is [(4aS,7aS,12bR)-3-(cyclopropylmethyl)-4a,7a-dihydroxy-7-methylidene-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxymethyl hexadecyl carbonate.

Molecular Properties

Compound Name[(4aS,7aS,12bR)-3-(cyclopropylmethyl)-4a,7a-dihydroxy-7-methylidene-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxymethyl hexadecyl carbonate
PubChem CID153316441
Molecular FormulaC39H59NO7
Molecular Weight653.90 g/mol
Exact Mass653.43
IUPAC Name[(4aS,7aS,12bR)-3-(cyclopropylmethyl)-4a,7a-dihydroxy-7-methylidene-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxymethyl hexadecyl carbonate
SMILESC=C1CC[C@@]2(O)C3Cc4ccc(OCOC(=O)OCCCCCCCCCCCCCCCC)c5c4[C@@]2(CCN3CC2CC2)[C@@]1(O)O5
InChIInChI=1S/C39H59NO7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25-44-36(41)46-28-45-32-20-19-31-26-33-38(42)22-21-29(2)39(43)37(38,34(31)35(32)47-39)23-24-40(33)27-30-17-18-30/h19-20,30,33,42-43H,2-18,21-28H2,1H3/t33?,37-,38-,39+/m1/s1
InChIKeyNFPKFEUYQKUBTF-NHCZQDFESA-N
XLogP8.10
TPSA97.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.90
LogP ≤ 58.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(4aS,7aS,12bR)-3-(cyclopropylmethyl)-4a,7a-dihydroxy-7-methylidene-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxymethyl hexadecyl carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(4aS,7aS,12bR)-3-(cyclopropylmethyl)-4a,7a-dihydroxy-7-methylidene-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxymethyl tetradecanoate
CID 153316450
[(4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxymethyl dodecyl carbonate
CID 139557139
(4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;[(4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxymethyl undecyl carbonate;iodomethyl undecyl carbonate
CID 160945895
[(4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy dodecyl carbonate
CID 175694204
[(4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxymethyl undecyl carbonate;(4aS,7aS,12bS)-3-(cyclopropylmethyl)-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol;(4-nitrophenyl) undecyl carbonate
CID 158129905
(4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;[(4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxymethyl nonyl carbonate;(4-nitrophenyl) undecyl carbonate
CID 157451940
[(4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy methyl carbonate;dodecyl hydrogen carbonate
CID 175694630
(4R,4aS,7aS,12bS)-9-butoxy-3-(cyclopropylmethyl)-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
CID 89242203
[(4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] icosyl carbonate;(4aS,7aS,12bS)-3-(cyclopropylmethyl)-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol;icosyl (4-nitrophenyl) carbonate
CID 157169828
[(4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] docosanoate
CID 139570328
[(4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] docosanoate
CID 150601838
[(4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] hexadecanoate
CID 139557697

Frequently Asked Questions

What is the IUPAC name of [(4aS,7aS,12bR)-3-(cyclopropylmethyl)-4a,7a-dihydroxy-7-methylidene-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxymethyl hexadecyl carbonate?
The IUPAC name of [(4aS,7aS,12bR)-3-(cyclopropylmethyl)-4a,7a-dihydroxy-7-methylidene-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxymethyl hexadecyl carbonate (CID 153316441) is [(4aS,7aS,12bR)-3-(cyclopropylmethyl)-4a,7a-dihydroxy-7-methylidene-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxymethyl hexadecyl carbonate.
What is the SMILES notation for [(4aS,7aS,12bR)-3-(cyclopropylmethyl)-4a,7a-dihydroxy-7-methylidene-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxymethyl hexadecyl carbonate?
The canonical SMILES for [(4aS,7aS,12bR)-3-(cyclopropylmethyl)-4a,7a-dihydroxy-7-methylidene-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxymethyl hexadecyl carbonate is C=C1CC[C@@]2(O)C3Cc4ccc(OCOC(=O)OCCCCCCCCCCCCCCCC)c5c4[C@@]2(CCN3CC2CC2)[C@@]1(O)O5.
What is the InChIKey of [(4aS,7aS,12bR)-3-(cyclopropylmethyl)-4a,7a-dihydroxy-7-methylidene-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxymethyl hexadecyl carbonate?
The InChIKey is NFPKFEUYQKUBTF-NHCZQDFESA-N. The full InChI is InChI=1S/C39H59NO7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25-44-36(41)46-28-45-32-20-19-31-26-33-38(42)22-21-29(2)39(43)37(38,34(31)35(32)47-39)23-24-40(33)27-30-17-18-30/h19-20,30,33,42-43H,2-18,21-28H2,1H3/t33?,37-,38-,39+/m1/s1.
What are the key properties of [(4aS,7aS,12bR)-3-(cyclopropylmethyl)-4a,7a-dihydroxy-7-methylidene-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxymethyl hexadecyl carbonate?
[(4aS,7aS,12bR)-3-(cyclopropylmethyl)-4a,7a-dihydroxy-7-methylidene-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxymethyl hexadecyl carbonate has a molecular weight of 653.90 g/mol, XLogP of 8.10, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7aS,12bR)-3-(cyclopropylmethyl)-4a,7a-dihydroxy-7-methylidene-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxymethyl hexadecyl carbonate is sourced from PubChem (CID 153316441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).