(4R,4aS,6R,7R,7aS,12bS)-10-[(4R,4aS,6R,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethyl-9-hydroxy-6-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-7-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-10-yl]-3-(cyclopropylmethyl)-7-ethyl-6-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-4a,7a-dimethyl-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol

C61H90N2O8 — CID 163671883

IUPAC(4R,4aS,6R,7R,7aS,12bS)-10-[(4R,4aS,6R,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethyl-9-hydroxy-6-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-7-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-10-yl]-3-(cyclopropylmethyl)-7-ethyl-6-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-4a,7a-dimethyl-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
SMILESCC[C@]12C[C@H]([C@](C)(O)C(C)(C)C)[C@@](C)(OC)[C@@H]3Oc4c(O)c(-c5cc6c7c(c5O)O[C@@]5(C)[C@]78CCN(CC7CC7)[C@H](C6)[C@@]8(C)C[C@H]([C@](C)(O)C(C)(C)C)[C@@]5(CC)OC)cc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIInChI=1S/C61H90N2O8/c1-16-58-31-40(55(11,66)51(3,4)5)54(10,68-14)50-59(58)22-24-63(33-35-20-21-35)43(58)29-36-26-38(46(64)48(70-50)44(36)59)39-27-37-28-42-53(9)30-41(56(12,67)52(6,7)8)61(17-2,69-15)57(13)60(53,45(37)49(71-57)47(39)65)23-25-62(42)32-34-18-19-34/h26-27,34-35,40-43,50,64-67H,16-25,28-33H2,1-15H3/t40-,41+,42+,43+,50-,53+,54+,55-,56-,57-,58+,59-,60+,61+/m0/s1
InChIKeyJDGONARNTKROPF-BJARJHPYSA-N
MW979.40 g/mol
LogP10.47
Rot. Bonds11

About (4R,4aS,6R,7R,7aS,12bS)-10-[(4R,4aS,6R,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethyl-9-hydroxy-6-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-7-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-10-yl]-3-(cyclopropylmethyl)-7-ethyl-6-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-4a,7a-dimethyl-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol

(4R,4aS,6R,7R,7aS,12bS)-10-[(4R,4aS,6R,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethyl-9-hydroxy-6-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-7-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-10-yl]-3-(cyclopropylmethyl)-7-ethyl-6-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-4a,7a-dimethyl-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol (PubChem CID 163671883) has the molecular formula C61H90N2O8 and a molecular weight of 979.40 g/mol. Its IUPAC name is (4R,4aS,6R,7R,7aS,12bS)-10-[(4R,4aS,6R,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethyl-9-hydroxy-6-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-7-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-10-yl]-3-(cyclopropylmethyl)-7-ethyl-6-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-4a,7a-dimethyl-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol.

Molecular Properties

Compound Name(4R,4aS,6R,7R,7aS,12bS)-10-[(4R,4aS,6R,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethyl-9-hydroxy-6-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-7-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-10-yl]-3-(cyclopropylmethyl)-7-ethyl-6-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-4a,7a-dimethyl-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
PubChem CID163671883
Molecular FormulaC61H90N2O8
Molecular Weight979.40 g/mol
Exact Mass978.67
IUPAC Name(4R,4aS,6R,7R,7aS,12bS)-10-[(4R,4aS,6R,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethyl-9-hydroxy-6-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-7-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-10-yl]-3-(cyclopropylmethyl)-7-ethyl-6-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-4a,7a-dimethyl-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
SMILESCC[C@]12C[C@H]([C@](C)(O)C(C)(C)C)[C@@](C)(OC)[C@@H]3Oc4c(O)c(-c5cc6c7c(c5O)O[C@@]5(C)[C@]78CCN(CC7CC7)[C@H](C6)[C@@]8(C)C[C@H]([C@](C)(O)C(C)(C)C)[C@@]5(CC)OC)cc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIInChI=1S/C61H90N2O8/c1-16-58-31-40(55(11,66)51(3,4)5)54(10,68-14)50-59(58)22-24-63(33-35-20-21-35)43(58)29-36-26-38(46(64)48(70-50)44(36)59)39-27-37-28-42-53(9)30-41(56(12,67)52(6,7)8)61(17-2,69-15)57(13)60(53,45(37)49(71-57)47(39)65)23-25-62(42)32-34-18-19-34/h26-27,34-35,40-43,50,64-67H,16-25,28-33H2,1-15H3/t40-,41+,42+,43+,50-,53+,54+,55-,56-,57-,58+,59-,60+,61+/m0/s1
InChIKeyJDGONARNTKROPF-BJARJHPYSA-N
XLogP10.47
TPSA124.32 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500979.40
LogP ≤ 510.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (4R,4aS,6R,7R,7aS,12bS)-10-[(4R,4aS,6R,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethyl-9-hydroxy-6-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-7-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-10-yl]-3-(cyclopropylmethyl)-7-ethyl-6-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-4a,7a-dimethyl-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,6R,7R,7aS,12bS)-10-[(4R,4aS,6R,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethyl-9-hydroxy-6-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-7-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-10-yl]-3-(cyclopropylmethyl)-7-ethyl-6-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-4a,7a-dimethyl-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol?
The IUPAC name of (4R,4aS,6R,7R,7aS,12bS)-10-[(4R,4aS,6R,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethyl-9-hydroxy-6-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-7-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-10-yl]-3-(cyclopropylmethyl)-7-ethyl-6-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-4a,7a-dimethyl-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol (CID 163671883) is (4R,4aS,6R,7R,7aS,12bS)-10-[(4R,4aS,6R,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethyl-9-hydroxy-6-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-7-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-10-yl]-3-(cyclopropylmethyl)-7-ethyl-6-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-4a,7a-dimethyl-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol.
What is the SMILES notation for (4R,4aS,6R,7R,7aS,12bS)-10-[(4R,4aS,6R,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethyl-9-hydroxy-6-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-7-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-10-yl]-3-(cyclopropylmethyl)-7-ethyl-6-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-4a,7a-dimethyl-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol?
The canonical SMILES for (4R,4aS,6R,7R,7aS,12bS)-10-[(4R,4aS,6R,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethyl-9-hydroxy-6-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-7-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-10-yl]-3-(cyclopropylmethyl)-7-ethyl-6-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-4a,7a-dimethyl-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol is CC[C@]12C[C@H]([C@](C)(O)C(C)(C)C)[C@@](C)(OC)[C@@H]3Oc4c(O)c(-c5cc6c7c(c5O)O[C@@]5(C)[C@]78CCN(CC7CC7)[C@H](C6)[C@@]8(C)C[C@H]([C@](C)(O)C(C)(C)C)[C@@]5(CC)OC)cc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5.
What is the InChIKey of (4R,4aS,6R,7R,7aS,12bS)-10-[(4R,4aS,6R,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethyl-9-hydroxy-6-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-7-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-10-yl]-3-(cyclopropylmethyl)-7-ethyl-6-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-4a,7a-dimethyl-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol?
The InChIKey is JDGONARNTKROPF-BJARJHPYSA-N. The full InChI is InChI=1S/C61H90N2O8/c1-16-58-31-40(55(11,66)51(3,4)5)54(10,68-14)50-59(58)22-24-63(33-35-20-21-35)43(58)29-36-26-38(46(64)48(70-50)44(36)59)39-27-37-28-42-53(9)30-41(56(12,67)52(6,7)8)61(17-2,69-15)57(13)60(53,45(37)49(71-57)47(39)65)23-25-62(42)32-34-18-19-34/h26-27,34-35,40-43,50,64-67H,16-25,28-33H2,1-15H3/t40-,41+,42+,43+,50-,53+,54+,55-,56-,57-,58+,59-,60+,61+/m0/s1.
What are the key properties of (4R,4aS,6R,7R,7aS,12bS)-10-[(4R,4aS,6R,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethyl-9-hydroxy-6-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-7-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-10-yl]-3-(cyclopropylmethyl)-7-ethyl-6-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-4a,7a-dimethyl-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol?
(4R,4aS,6R,7R,7aS,12bS)-10-[(4R,4aS,6R,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethyl-9-hydroxy-6-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-7-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-10-yl]-3-(cyclopropylmethyl)-7-ethyl-6-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-4a,7a-dimethyl-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol has a molecular weight of 979.40 g/mol, XLogP of 10.47, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,6R,7R,7aS,12bS)-10-[(4R,4aS,6R,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethyl-9-hydroxy-6-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-7-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-10-yl]-3-(cyclopropylmethyl)-7-ethyl-6-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-4a,7a-dimethyl-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol is sourced from PubChem (CID 163671883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).