(4R,4aR,7S,7aR,12bS)-7-[[tert-butyl(dimethyl)silyl]-[tert-butyl(dimethyl)silyl]oxyamino]-9-[tert-butyl(dimethyl)silyl]oxy-3-(cyclopropylmethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-ol

C38H68N2O4Si3 — CID 18666789

IUPAC(4R,4aR,7S,7aR,12bS)-7-[[tert-butyl(dimethyl)silyl]-[tert-butyl(dimethyl)silyl]oxyamino]-9-[tert-butyl(dimethyl)silyl]oxy-3-(cyclopropylmethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-ol
SMILESCC(C)(C)[Si](C)(C)Oc1cc(O)c2c3c1O[C@H]1[C@@H](N(O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC[C@H]4[C@@H](C2)N(CC2CC2)CC[C@@]341
InChIInChI=1S/C38H68N2O4Si3/c1-35(2,3)45(10,11)40(44-47(14,15)37(7,8)9)28-19-18-27-29-22-26-30(41)23-31(43-46(12,13)36(4,5)6)33-32(26)38(27,34(28)42-33)20-21-39(29)24-25-16-17-25/h23,25,27-29,34,41H,16-22,24H2,1-15H3/t27-,28-,29+,34-,38-/m0/s1
InChIKeyNZOKODKIIWRJTP-TYDZMSBMSA-N
MW701.23 g/mol
LogP9.84
Rot. Bonds8

About (4R,4aR,7S,7aR,12bS)-7-[[tert-butyl(dimethyl)silyl]-[tert-butyl(dimethyl)silyl]oxyamino]-9-[tert-butyl(dimethyl)silyl]oxy-3-(cyclopropylmethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-ol

(4R,4aR,7S,7aR,12bS)-7-[[tert-butyl(dimethyl)silyl]-[tert-butyl(dimethyl)silyl]oxyamino]-9-[tert-butyl(dimethyl)silyl]oxy-3-(cyclopropylmethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-ol (PubChem CID 18666789) has the molecular formula C38H68N2O4Si3 and a molecular weight of 701.23 g/mol. Its IUPAC name is (4R,4aR,7S,7aR,12bS)-7-[[tert-butyl(dimethyl)silyl]-[tert-butyl(dimethyl)silyl]oxyamino]-9-[tert-butyl(dimethyl)silyl]oxy-3-(cyclopropylmethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-ol.

Molecular Properties

Compound Name(4R,4aR,7S,7aR,12bS)-7-[[tert-butyl(dimethyl)silyl]-[tert-butyl(dimethyl)silyl]oxyamino]-9-[tert-butyl(dimethyl)silyl]oxy-3-(cyclopropylmethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-ol
PubChem CID18666789
Molecular FormulaC38H68N2O4Si3
Molecular Weight701.23 g/mol
Exact Mass700.45
IUPAC Name(4R,4aR,7S,7aR,12bS)-7-[[tert-butyl(dimethyl)silyl]-[tert-butyl(dimethyl)silyl]oxyamino]-9-[tert-butyl(dimethyl)silyl]oxy-3-(cyclopropylmethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-ol
SMILESCC(C)(C)[Si](C)(C)Oc1cc(O)c2c3c1O[C@H]1[C@@H](N(O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC[C@H]4[C@@H](C2)N(CC2CC2)CC[C@@]341
InChIInChI=1S/C38H68N2O4Si3/c1-35(2,3)45(10,11)40(44-47(14,15)37(7,8)9)28-19-18-27-29-22-26-30(41)23-31(43-46(12,13)36(4,5)6)33-32(26)38(27,34(28)42-33)20-21-39(29)24-25-16-17-25/h23,25,27-29,34,41H,16-22,24H2,1-15H3/t27-,28-,29+,34-,38-/m0/s1
InChIKeyNZOKODKIIWRJTP-TYDZMSBMSA-N
XLogP9.84
TPSA54.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.23
LogP ≤ 59.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4R,4aR,7S,7aR,12bS)-7-[[tert-butyl(dimethyl)silyl]-[tert-butyl(dimethyl)silyl]oxyamino]-9-[tert-butyl(dimethyl)silyl]oxy-3-(cyclopropylmethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,4aR,7S,7aR,12bS)-7-[[tert-butyl(dimethyl)silyl]-[tert-butyl(dimethyl)silyl]oxyamino]-9-[tert-butyl(dimethyl)silyl]oxy-3-(cyclopropylmethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-ol?
The IUPAC name of (4R,4aR,7S,7aR,12bS)-7-[[tert-butyl(dimethyl)silyl]-[tert-butyl(dimethyl)silyl]oxyamino]-9-[tert-butyl(dimethyl)silyl]oxy-3-(cyclopropylmethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-ol (CID 18666789) is (4R,4aR,7S,7aR,12bS)-7-[[tert-butyl(dimethyl)silyl]-[tert-butyl(dimethyl)silyl]oxyamino]-9-[tert-butyl(dimethyl)silyl]oxy-3-(cyclopropylmethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-ol.
What is the SMILES notation for (4R,4aR,7S,7aR,12bS)-7-[[tert-butyl(dimethyl)silyl]-[tert-butyl(dimethyl)silyl]oxyamino]-9-[tert-butyl(dimethyl)silyl]oxy-3-(cyclopropylmethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-ol?
The canonical SMILES for (4R,4aR,7S,7aR,12bS)-7-[[tert-butyl(dimethyl)silyl]-[tert-butyl(dimethyl)silyl]oxyamino]-9-[tert-butyl(dimethyl)silyl]oxy-3-(cyclopropylmethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-ol is CC(C)(C)[Si](C)(C)Oc1cc(O)c2c3c1O[C@H]1[C@@H](N(O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC[C@H]4[C@@H](C2)N(CC2CC2)CC[C@@]341.
What is the InChIKey of (4R,4aR,7S,7aR,12bS)-7-[[tert-butyl(dimethyl)silyl]-[tert-butyl(dimethyl)silyl]oxyamino]-9-[tert-butyl(dimethyl)silyl]oxy-3-(cyclopropylmethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-ol?
The InChIKey is NZOKODKIIWRJTP-TYDZMSBMSA-N. The full InChI is InChI=1S/C38H68N2O4Si3/c1-35(2,3)45(10,11)40(44-47(14,15)37(7,8)9)28-19-18-27-29-22-26-30(41)23-31(43-46(12,13)36(4,5)6)33-32(26)38(27,34(28)42-33)20-21-39(29)24-25-16-17-25/h23,25,27-29,34,41H,16-22,24H2,1-15H3/t27-,28-,29+,34-,38-/m0/s1.
What are the key properties of (4R,4aR,7S,7aR,12bS)-7-[[tert-butyl(dimethyl)silyl]-[tert-butyl(dimethyl)silyl]oxyamino]-9-[tert-butyl(dimethyl)silyl]oxy-3-(cyclopropylmethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-ol?
(4R,4aR,7S,7aR,12bS)-7-[[tert-butyl(dimethyl)silyl]-[tert-butyl(dimethyl)silyl]oxyamino]-9-[tert-butyl(dimethyl)silyl]oxy-3-(cyclopropylmethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-ol has a molecular weight of 701.23 g/mol, XLogP of 9.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,7S,7aR,12bS)-7-[[tert-butyl(dimethyl)silyl]-[tert-butyl(dimethyl)silyl]oxyamino]-9-[tert-butyl(dimethyl)silyl]oxy-3-(cyclopropylmethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-ol is sourced from PubChem (CID 18666789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).