(4aS,12bS)-7-[2-[2-[2-[2-[2-[[(4aS,7S,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]ethoxy]ethoxymethyl]-3-[2-[2-[2-[2-[2-[2-[2-[[(1S,2R,6R)-2-hydroxy-9-methyl-16-prop-2-enyl-7-oxa-16-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-8,10,12(19)-trien-5-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol

C85H121N3O22 — CID 159379594

About (4aS,12bS)-7-[2-[2-[2-[2-[2-[[(4aS,7S,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]ethoxy]ethoxymethyl]-3-[2-[2-[2-[2-[2-[2-[2-[[(1S,2R,6R)-2-hydroxy-9-methyl-16-prop-2-enyl-7-oxa-16-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-8,10,12(19)-trien-5-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol

(4aS,12bS)-7-[2-[2-[2-[2-[2-[[(4aS,7S,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]ethoxy]ethoxymethyl]-3-[2-[2-[2-[2-[2-[2-[2-[[(1S,2R,6R)-2-hydroxy-9-methyl-16-prop-2-enyl-7-oxa-16-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-8,10,12(19)-trien-5-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol (PubChem CID 159379594) has the molecular formula C85H121N3O22 and a molecular weight of 1536.90 g/mol. Its IUPAC name is (4aS,12bS)-7-[2-[2-[2-[2-[2-[[(4aS,7S,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]ethoxy]ethoxymethyl]-3-[2-[2-[2-[2-[2-[2-[2-[[(1S,2R,6R)-2-hydroxy-9-methyl-16-prop-2-enyl-7-oxa-16-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-8,10,12(19)-trien-5-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol.

Molecular Properties

• Compound Name: (4aS,12bS)-7-[2-[2-[2-[2-[2-[[(4aS,7S,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]ethoxy]ethoxymethyl]-3-[2-[2-[2-[2-[2-[2-[2-[[(1S,2R,6R)-2-hydroxy-9-methyl-16-prop-2-enyl-7-oxa-16-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-8,10,12(19)-trien-5-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
• PubChem CID: 159379594
• Molecular Formula: C85H121N3O22
• Molecular Weight: 1536.90 g/mol
• Exact Mass: 1535.84
• IUPAC Name: (4aS,12bS)-7-[2-[2-[2-[2-[2-[[(4aS,7S,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]ethoxy]ethoxymethyl]-3-[2-[2-[2-[2-[2-[2-[2-[[(1S,2R,6R)-2-hydroxy-9-methyl-16-prop-2-enyl-7-oxa-16-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-8,10,12(19)-trien-5-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
• SMILES: C=CCN1CC[C@]23c4c5ccc(C)c4O[C@H]2C(OCCOCCOCCOCCOCCOCCOCCOCC(COCCOCCOC2CC[C@@]4(O)C6Cc7ccc(O)c8c7[C@@]4(CCN6CC=C)C2O8)COCCOCCO[C@H]2CC[C@@]4(O)C6Cc7ccc(O)c8c7[C@@]4(CCN6CC=C)C2O8)CC[C@@]3(O)C(C5)C1
• InChI: InChI=1S/C85H121N3O22/c1-5-23-86-26-20-80-71-60-9-8-58(4)74(71)108-77(80)66(14-17-83(80,91)63(51-60)54-86)105-48-45-99-38-37-97-34-33-95-30-29-94-31-32-96-35-36-98-39-42-102-55-59(56-103-43-40-100-46-49-106-67-15-18-84(92)69-52-61-10-12-64(89)75-72(61)81(84,78(67)109-75)21-27-87(69)24-6-2)57-104-44-41-101-47-50-107-68-16-19-85(93)70-53-62-11-13-65(90)76-73(62)82(85,79(68)110-76)22-28-88(70)25-7-3/h5-13,59,63,66-70,77-79,89-93H,1-3,14-57H2,4H3/t59?,63?,66?,67-,68?,69?,70?,77-,78?,79?,80-,81-,82-,83+,84+,85+/m0/s1
• InChIKey: XALDTIQCQWVXRG-NVVUPTKJSA-N
• XLogP: 6.03
• TPSA: 267.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 48
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1536.90
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aS,12bS)-7-[2-[2-[2-[2-[2-[[(4aS,7S,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]ethoxy]ethoxymethyl]-3-[2-[2-[2-[2-[2-[2-[2-[[(1S,2R,6R)-2-hydroxy-9-methyl-16-prop-2-enyl-7-oxa-16-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-8,10,12(19)-trien-5-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol?

The IUPAC name of (4aS,12bS)-7-[2-[2-[2-[2-[2-[[(4aS,7S,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]ethoxy]ethoxymethyl]-3-[2-[2-[2-[2-[2-[2-[2-[[(1S,2R,6R)-2-hydroxy-9-methyl-16-prop-2-enyl-7-oxa-16-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-8,10,12(19)-trien-5-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol (CID 159379594) is (4aS,12bS)-7-[2-[2-[2-[2-[2-[[(4aS,7S,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]ethoxy]ethoxymethyl]-3-[2-[2-[2-[2-[2-[2-[2-[[(1S,2R,6R)-2-hydroxy-9-methyl-16-prop-2-enyl-7-oxa-16-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-8,10,12(19)-trien-5-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol.

What is the SMILES notation for (4aS,12bS)-7-[2-[2-[2-[2-[2-[[(4aS,7S,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]ethoxy]ethoxymethyl]-3-[2-[2-[2-[2-[2-[2-[2-[[(1S,2R,6R)-2-hydroxy-9-methyl-16-prop-2-enyl-7-oxa-16-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-8,10,12(19)-trien-5-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol?

The canonical SMILES for (4aS,12bS)-7-[2-[2-[2-[2-[2-[[(4aS,7S,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]ethoxy]ethoxymethyl]-3-[2-[2-[2-[2-[2-[2-[2-[[(1S,2R,6R)-2-hydroxy-9-methyl-16-prop-2-enyl-7-oxa-16-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-8,10,12(19)-trien-5-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol is C=CCN1CC[C@]23c4c5ccc(C)c4O[C@H]2C(OCCOCCOCCOCCOCCOCCOCCOCC(COCCOCCOC2CC[C@@]4(O)C6Cc7ccc(O)c8c7[C@@]4(CCN6CC=C)C2O8)COCCOCCO[C@H]2CC[C@@]4(O)C6Cc7ccc(O)c8c7[C@@]4(CCN6CC=C)C2O8)CC[C@@]3(O)C(C5)C1.

What is the InChIKey of (4aS,12bS)-7-[2-[2-[2-[2-[2-[[(4aS,7S,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]ethoxy]ethoxymethyl]-3-[2-[2-[2-[2-[2-[2-[2-[[(1S,2R,6R)-2-hydroxy-9-methyl-16-prop-2-enyl-7-oxa-16-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-8,10,12(19)-trien-5-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol?

The InChIKey is XALDTIQCQWVXRG-NVVUPTKJSA-N. The full InChI is InChI=1S/C85H121N3O22/c1-5-23-86-26-20-80-71-60-9-8-58(4)74(71)108-77(80)66(14-17-83(80,91)63(51-60)54-86)105-48-45-99-38-37-97-34-33-95-30-29-94-31-32-96-35-36-98-39-42-102-55-59(56-103-43-40-100-46-49-106-67-15-18-84(92)69-52-61-10-12-64(89)75-72(61)81(84,78(67)109-75)21-27-87(69)24-6-2)57-104-44-41-101-47-50-107-68-16-19-85(93)70-53-62-11-13-65(90)76-73(62)82(85,79(68)110-76)22-28-88(70)25-7-3/h5-13,59,63,66-70,77-79,89-93H,1-3,14-57H2,4H3/t59?,63?,66?,67-,68?,69?,70?,77-,78?,79?,80-,81-,82-,83+,84+,85+/m0/s1.

What are the key properties of (4aS,12bS)-7-[2-[2-[2-[2-[2-[[(4aS,7S,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]ethoxy]ethoxymethyl]-3-[2-[2-[2-[2-[2-[2-[2-[[(1S,2R,6R)-2-hydroxy-9-methyl-16-prop-2-enyl-7-oxa-16-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-8,10,12(19)-trien-5-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol?

(4aS,12bS)-7-[2-[2-[2-[2-[2-[[(4aS,7S,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]ethoxy]ethoxymethyl]-3-[2-[2-[2-[2-[2-[2-[2-[[(1S,2R,6R)-2-hydroxy-9-methyl-16-prop-2-enyl-7-oxa-16-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-8,10,12(19)-trien-5-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol has a molecular weight of 1536.90 g/mol, XLogP of 6.03, 48 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,12bS)-7-[2-[2-[2-[2-[2-[[(4aS,7S,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]ethoxy]ethoxymethyl]-3-[2-[2-[2-[2-[2-[2-[2-[[(1S,2R,6R)-2-hydroxy-9-methyl-16-prop-2-enyl-7-oxa-16-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-8,10,12(19)-trien-5-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol is sourced from PubChem (CID 159379594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).