[(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

C90H135N3O13 — CID 157169828

IUPAC[(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
SMILESC=C1CC[C@@]2(O)C3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.C=C1CC[C@@]2(O)C3Cc4ccc(OC(=O)OCCCCCCCCCCCCCCCCCCCC)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.CCCCCCCCCCCCCCCCCCCCOC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C42H65NO5.C27H45NO5.C21H25NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29-46-40(44)47-35-24-23-34-30-36-42(45)26-25-32(2)39-41(42,37(34)38(35)48-39)27-28-43(36)31-33-21-22-33;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-32-27(29)33-26-22-20-25(21-23-26)28(30)31;1-12-6-7-21(24)16-10-14-4-5-15(23)18-17(14)20(21,19(12)25-18)8-9-22(16)11-13-2-3-13/h23-24,33,36,39,45H,2-22,25-31H2,1H3;20-23H,2-19,24H2,1H3;4-5,13,16,19,23-24H,1-3,6-11H2/t36?,39-,41-,42+;;16?,19-,20-,21+/m0.0/s1
InChIKeyANIIMNCSMZNOSK-RKRXFNCMSA-N
MW1467.08 g/mol
LogP22.03
Rot. Bonds45

About [(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

[(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 (PubChem CID 157169828) has the molecular formula C90H135N3O13 and a molecular weight of 1467.08 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID157169828
Molecular FormulaC90H135N3O13
Molecular Weight1467.08 g/mol
Exact Mass1466.00
IUPAC Name[(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
SMILESC=C1CC[C@@]2(O)C3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.C=C1CC[C@@]2(O)C3Cc4ccc(OC(=O)OCCCCCCCCCCCCCCCCCCCC)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.CCCCCCCCCCCCCCCCCCCCOC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C42H65NO5.C27H45NO5.C21H25NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29-46-40(44)47-35-24-23-34-30-36-42(45)26-25-32(2)39-41(42,37(34)38(35)48-39)27-28-43(36)31-33-21-22-33;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-32-27(29)33-26-22-20-25(21-23-26)28(30)31;1-12-6-7-21(24)16-10-14-4-5-15(23)18-17(14)20(21,19(12)25-18)8-9-22(16)11-13-2-3-13/h23-24,33,36,39,45H,2-22,25-31H2,1H3;20-23H,2-19,24H2,1H3;4-5,13,16,19,23-24H,1-3,6-11H2/t36?,39-,41-,42+;;16?,19-,20-,21+/m0.0/s1
InChIKeyANIIMNCSMZNOSK-RKRXFNCMSA-N
XLogP22.03
TPSA199.83 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds45
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001467.08
LogP ≤ 522.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

[(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,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
(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
[(4R,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] [4-[[(4R,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]oxycarbonyloxymethyl]cyclohexyl]methyl carbonate
CID 164936745
[(4R,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] 2-methylpropanoate
CID 58241756
(4R,4aS)-3-(cyclopropylmethyl)-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 153196471
(7aS,12bS)-3-(cyclopropylmethyl)-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 122630016
(4R,12bS)-3-(cyclopropylmethyl)-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 69090974
[(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
(4R,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;iodomethane
CID 25256052
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol;hydrochloride
CID 131632130

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1CC[C@@]2(O)C3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.C=C1CC[C@@]2(O)C3Cc4ccc(OC(=O)OCCCCCCCCCCCCCCCCCCCC)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.CCCCCCCCCCCCCCCCCCCCOC(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(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?
The InChIKey is ANIIMNCSMZNOSK-RKRXFNCMSA-N. The full InChI is InChI=1S/C42H65NO5.C27H45NO5.C21H25NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29-46-40(44)47-35-24-23-34-30-36-42(45)26-25-32(2)39-41(42,37(34)38(35)48-39)27-28-43(36)31-33-21-22-33;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-32-27(29)33-26-22-20-25(21-23-26)28(30)31;1-12-6-7-21(24)16-10-14-4-5-15(23)18-17(14)20(21,19(12)25-18)8-9-22(16)11-13-2-3-13/h23-24,33,36,39,45H,2-22,25-31H2,1H3;20-23H,2-19,24H2,1H3;4-5,13,16,19,23-24H,1-3,6-11H2/t36?,39-,41-,42+;;16?,19-,20-,21+/m0.0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1467.08 g/mol, XLogP of 22.03, 45 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 157169828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).