benzyl (3R,3'R,4aR,6bS,7'aR,11aS)-3-azido-3',6',10,11b-tetramethylspiro[2,3,4,4a,5,6,6a,6b,7,8,11,11a-dodecahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate

C35H48N4O3 — CID 89161668

IUPACbenzyl (3R,3'R,4aR,6bS,7'aR,11aS)-3-azido-3',6',10,11b-tetramethylspiro[2,3,4,4a,5,6,6a,6b,7,8,11,11a-dodecahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate
SMILESCC1=C2C[C@H]3C(CC[C@@H]4C[C@H](N=[N+]=[N-])CCC43C)[C@@H]2CCC12O[C@@H]1CC(C)CN(C(=O)OCc3ccccc3)C1[C@H]2C
InChIInChI=1S/C35H48N4O3/c1-21-16-31-32(39(19-21)33(40)41-20-24-8-6-5-7-9-24)23(3)35(42-31)15-13-27-28-11-10-25-17-26(37-38-36)12-14-34(25,4)30(28)18-29(27)22(35)2/h5-9,21,23,25-28,30-32H,10-20H2,1-4H3/t21?,23-,25-,26-,27+,28?,30+,31-,32?,34?,35?/m1/s1
InChIKeyQGLLLZPZPXUHQQ-XWEVMPOZSA-N
MW572.79 g/mol
LogP8.45
Rot. Bonds3

About benzyl (3R,3'R,4aR,6bS,7'aR,11aS)-3-azido-3',6',10,11b-tetramethylspiro[2,3,4,4a,5,6,6a,6b,7,8,11,11a-dodecahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate

benzyl (3R,3'R,4aR,6bS,7'aR,11aS)-3-azido-3',6',10,11b-tetramethylspiro[2,3,4,4a,5,6,6a,6b,7,8,11,11a-dodecahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate (PubChem CID 89161668) has the molecular formula C35H48N4O3 and a molecular weight of 572.79 g/mol. Its IUPAC name is benzyl (3R,3'R,4aR,6bS,7'aR,11aS)-3-azido-3',6',10,11b-tetramethylspiro[2,3,4,4a,5,6,6a,6b,7,8,11,11a-dodecahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate.

Molecular Properties

Compound Namebenzyl (3R,3'R,4aR,6bS,7'aR,11aS)-3-azido-3',6',10,11b-tetramethylspiro[2,3,4,4a,5,6,6a,6b,7,8,11,11a-dodecahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate
PubChem CID89161668
Molecular FormulaC35H48N4O3
Molecular Weight572.79 g/mol
Exact Mass572.37
IUPAC Namebenzyl (3R,3'R,4aR,6bS,7'aR,11aS)-3-azido-3',6',10,11b-tetramethylspiro[2,3,4,4a,5,6,6a,6b,7,8,11,11a-dodecahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate
SMILESCC1=C2C[C@H]3C(CC[C@@H]4C[C@H](N=[N+]=[N-])CCC43C)[C@@H]2CCC12O[C@@H]1CC(C)CN(C(=O)OCc3ccccc3)C1[C@H]2C
InChIInChI=1S/C35H48N4O3/c1-21-16-31-32(39(19-21)33(40)41-20-24-8-6-5-7-9-24)23(3)35(42-31)15-13-27-28-11-10-25-17-26(37-38-36)12-14-34(25,4)30(28)18-29(27)22(35)2/h5-9,21,23,25-28,30-32H,10-20H2,1-4H3/t21?,23-,25-,26-,27+,28?,30+,31-,32?,34?,35?/m1/s1
InChIKeyQGLLLZPZPXUHQQ-XWEVMPOZSA-N
XLogP8.45
TPSA87.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.79
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze benzyl (3R,3'R,4aR,6bS,7'aR,11aS)-3-azido-3',6',10,11b-tetramethylspiro[2,3,4,4a,5,6,6a,6b,7,8,11,11a-dodecahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (3R,3'R,4aR,6bS,7'aR,11aS)-3-azido-3',6',10,11b-tetramethylspiro[2,3,4,4a,5,6,6a,6b,7,8,11,11a-dodecahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate?
The IUPAC name of benzyl (3R,3'R,4aR,6bS,7'aR,11aS)-3-azido-3',6',10,11b-tetramethylspiro[2,3,4,4a,5,6,6a,6b,7,8,11,11a-dodecahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate (CID 89161668) is benzyl (3R,3'R,4aR,6bS,7'aR,11aS)-3-azido-3',6',10,11b-tetramethylspiro[2,3,4,4a,5,6,6a,6b,7,8,11,11a-dodecahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate.
What is the SMILES notation for benzyl (3R,3'R,4aR,6bS,7'aR,11aS)-3-azido-3',6',10,11b-tetramethylspiro[2,3,4,4a,5,6,6a,6b,7,8,11,11a-dodecahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate?
The canonical SMILES for benzyl (3R,3'R,4aR,6bS,7'aR,11aS)-3-azido-3',6',10,11b-tetramethylspiro[2,3,4,4a,5,6,6a,6b,7,8,11,11a-dodecahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate is CC1=C2C[C@H]3C(CC[C@@H]4C[C@H](N=[N+]=[N-])CCC43C)[C@@H]2CCC12O[C@@H]1CC(C)CN(C(=O)OCc3ccccc3)C1[C@H]2C.
What is the InChIKey of benzyl (3R,3'R,4aR,6bS,7'aR,11aS)-3-azido-3',6',10,11b-tetramethylspiro[2,3,4,4a,5,6,6a,6b,7,8,11,11a-dodecahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate?
The InChIKey is QGLLLZPZPXUHQQ-XWEVMPOZSA-N. The full InChI is InChI=1S/C35H48N4O3/c1-21-16-31-32(39(19-21)33(40)41-20-24-8-6-5-7-9-24)23(3)35(42-31)15-13-27-28-11-10-25-17-26(37-38-36)12-14-34(25,4)30(28)18-29(27)22(35)2/h5-9,21,23,25-28,30-32H,10-20H2,1-4H3/t21?,23-,25-,26-,27+,28?,30+,31-,32?,34?,35?/m1/s1.
What are the key properties of benzyl (3R,3'R,4aR,6bS,7'aR,11aS)-3-azido-3',6',10,11b-tetramethylspiro[2,3,4,4a,5,6,6a,6b,7,8,11,11a-dodecahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate?
benzyl (3R,3'R,4aR,6bS,7'aR,11aS)-3-azido-3',6',10,11b-tetramethylspiro[2,3,4,4a,5,6,6a,6b,7,8,11,11a-dodecahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate has a molecular weight of 572.79 g/mol, XLogP of 8.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R,3'R,4aR,6bS,7'aR,11aS)-3-azido-3',6',10,11b-tetramethylspiro[2,3,4,4a,5,6,6a,6b,7,8,11,11a-dodecahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate is sourced from PubChem (CID 89161668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).