13-[(4aS)-1'-methyl-2'-[(2R)-2-methylbutyl]spiro[1,2,3,4,4a,7,8,9a-octahydrofluorene-9,3'-1,2,4,5,6,7-hexahydroindene]-5'-yl]-13-phosphaheptacyclo[12.9.2.11,8.02,7.017,24.018,23.012,26]hexacos-21-ene

C52H75P — CID 70998316

IUPAC13-[(4aS)-1'-methyl-2'-[(2R)-2-methylbutyl]spiro[1,2,3,4,4a,7,8,9a-octahydrofluorene-9,3'-1,2,4,5,6,7-hexahydroindene]-5'-yl]-13-phosphaheptacyclo[12.9.2.11,8.02,7.017,24.018,23.012,26]hexacos-21-ene
SMILESCC[C@@H](C)CC1C(C)C2=C(CC(P3C4CCC5C6CCC=CC6C6(C5C4)C4CCCCC4C4CCCC3C46)CC2)C12C1=C(C=CCC1)[C@H]1CCCCC12
InChIInChI=1S/C52H75P/c1-4-31(2)28-46-32(3)35-26-24-33(29-47(35)51(46)42-19-9-5-14-36(42)37-15-6-10-20-43(37)51)53-34-25-27-40-38-16-7-11-21-44(38)52(48(40)30-34)45-22-12-8-17-39(45)41-18-13-23-49(53)50(41)52/h5,11,14,21,31-34,37-41,43-46,48-50H,4,6-10,12-13,15-20,22-30H2,1-3H3/t31-,32?,33?,34?,37-,38?,39?,40?,41?,43?,44?,45?,46?,48?,49?,50?,51?,52?,53?/m1/s1
InChIKeyDYFGEHOTIQKWMT-WYOGXOEPSA-N
MW731.15 g/mol
LogP14.46
Rot. Bonds4

About 13-[(4aS)-1'-methyl-2'-[(2R)-2-methylbutyl]spiro[1,2,3,4,4a,7,8,9a-octahydrofluorene-9,3'-1,2,4,5,6,7-hexahydroindene]-5'-yl]-13-phosphaheptacyclo[12.9.2.11,8.02,7.017,24.018,23.012,26]hexacos-21-ene

13-[(4aS)-1'-methyl-2'-[(2R)-2-methylbutyl]spiro[1,2,3,4,4a,7,8,9a-octahydrofluorene-9,3'-1,2,4,5,6,7-hexahydroindene]-5'-yl]-13-phosphaheptacyclo[12.9.2.11,8.02,7.017,24.018,23.012,26]hexacos-21-ene (PubChem CID 70998316) has the molecular formula C52H75P and a molecular weight of 731.15 g/mol. Its IUPAC name is 13-[(4aS)-1'-methyl-2'-[(2R)-2-methylbutyl]spiro[1,2,3,4,4a,7,8,9a-octahydrofluorene-9,3'-1,2,4,5,6,7-hexahydroindene]-5'-yl]-13-phosphaheptacyclo[12.9.2.11,8.02,7.017,24.018,23.012,26]hexacos-21-ene.

Molecular Properties

Compound Name13-[(4aS)-1'-methyl-2'-[(2R)-2-methylbutyl]spiro[1,2,3,4,4a,7,8,9a-octahydrofluorene-9,3'-1,2,4,5,6,7-hexahydroindene]-5'-yl]-13-phosphaheptacyclo[12.9.2.11,8.02,7.017,24.018,23.012,26]hexacos-21-ene
PubChem CID70998316
Molecular FormulaC52H75P
Molecular Weight731.15 g/mol
Exact Mass730.56
IUPAC Name13-[(4aS)-1'-methyl-2'-[(2R)-2-methylbutyl]spiro[1,2,3,4,4a,7,8,9a-octahydrofluorene-9,3'-1,2,4,5,6,7-hexahydroindene]-5'-yl]-13-phosphaheptacyclo[12.9.2.11,8.02,7.017,24.018,23.012,26]hexacos-21-ene
SMILESCC[C@@H](C)CC1C(C)C2=C(CC(P3C4CCC5C6CCC=CC6C6(C5C4)C4CCCCC4C4CCCC3C46)CC2)C12C1=C(C=CCC1)[C@H]1CCCCC12
InChIInChI=1S/C52H75P/c1-4-31(2)28-46-32(3)35-26-24-33(29-47(35)51(46)42-19-9-5-14-36(42)37-15-6-10-20-43(37)51)53-34-25-27-40-38-16-7-11-21-44(38)52(48(40)30-34)45-22-12-8-17-39(45)41-18-13-23-49(53)50(41)52/h5,11,14,21,31-34,37-41,43-46,48-50H,4,6-10,12-13,15-20,22-30H2,1-3H3/t31-,32?,33?,34?,37-,38?,39?,40?,41?,43?,44?,45?,46?,48?,49?,50?,51?,52?,53?/m1/s1
InChIKeyDYFGEHOTIQKWMT-WYOGXOEPSA-N
XLogP14.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.15
LogP ≤ 514.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 13-[(4aS)-1'-methyl-2'-[(2R)-2-methylbutyl]spiro[1,2,3,4,4a,7,8,9a-octahydrofluorene-9,3'-1,2,4,5,6,7-hexahydroindene]-5'-yl]-13-phosphaheptacyclo[12.9.2.11,8.02,7.017,24.018,23.012,26]hexacos-21-ene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-[(4aS)-1'-methyl-2'-[(2R)-2-methylbutyl]spiro[1,2,3,4,4a,7,8,9a-octahydrofluorene-9,3'-1,2,4,5,6,7-hexahydroindene]-5'-yl]-13-phosphaheptacyclo[12.9.2.11,8.02,7.017,24.018,23.012,26]hexacos-21-ene?
The IUPAC name of 13-[(4aS)-1'-methyl-2'-[(2R)-2-methylbutyl]spiro[1,2,3,4,4a,7,8,9a-octahydrofluorene-9,3'-1,2,4,5,6,7-hexahydroindene]-5'-yl]-13-phosphaheptacyclo[12.9.2.11,8.02,7.017,24.018,23.012,26]hexacos-21-ene (CID 70998316) is 13-[(4aS)-1'-methyl-2'-[(2R)-2-methylbutyl]spiro[1,2,3,4,4a,7,8,9a-octahydrofluorene-9,3'-1,2,4,5,6,7-hexahydroindene]-5'-yl]-13-phosphaheptacyclo[12.9.2.11,8.02,7.017,24.018,23.012,26]hexacos-21-ene.
What is the SMILES notation for 13-[(4aS)-1'-methyl-2'-[(2R)-2-methylbutyl]spiro[1,2,3,4,4a,7,8,9a-octahydrofluorene-9,3'-1,2,4,5,6,7-hexahydroindene]-5'-yl]-13-phosphaheptacyclo[12.9.2.11,8.02,7.017,24.018,23.012,26]hexacos-21-ene?
The canonical SMILES for 13-[(4aS)-1'-methyl-2'-[(2R)-2-methylbutyl]spiro[1,2,3,4,4a,7,8,9a-octahydrofluorene-9,3'-1,2,4,5,6,7-hexahydroindene]-5'-yl]-13-phosphaheptacyclo[12.9.2.11,8.02,7.017,24.018,23.012,26]hexacos-21-ene is CC[C@@H](C)CC1C(C)C2=C(CC(P3C4CCC5C6CCC=CC6C6(C5C4)C4CCCCC4C4CCCC3C46)CC2)C12C1=C(C=CCC1)[C@H]1CCCCC12.
What is the InChIKey of 13-[(4aS)-1'-methyl-2'-[(2R)-2-methylbutyl]spiro[1,2,3,4,4a,7,8,9a-octahydrofluorene-9,3'-1,2,4,5,6,7-hexahydroindene]-5'-yl]-13-phosphaheptacyclo[12.9.2.11,8.02,7.017,24.018,23.012,26]hexacos-21-ene?
The InChIKey is DYFGEHOTIQKWMT-WYOGXOEPSA-N. The full InChI is InChI=1S/C52H75P/c1-4-31(2)28-46-32(3)35-26-24-33(29-47(35)51(46)42-19-9-5-14-36(42)37-15-6-10-20-43(37)51)53-34-25-27-40-38-16-7-11-21-44(38)52(48(40)30-34)45-22-12-8-17-39(45)41-18-13-23-49(53)50(41)52/h5,11,14,21,31-34,37-41,43-46,48-50H,4,6-10,12-13,15-20,22-30H2,1-3H3/t31-,32?,33?,34?,37-,38?,39?,40?,41?,43?,44?,45?,46?,48?,49?,50?,51?,52?,53?/m1/s1.
What are the key properties of 13-[(4aS)-1'-methyl-2'-[(2R)-2-methylbutyl]spiro[1,2,3,4,4a,7,8,9a-octahydrofluorene-9,3'-1,2,4,5,6,7-hexahydroindene]-5'-yl]-13-phosphaheptacyclo[12.9.2.11,8.02,7.017,24.018,23.012,26]hexacos-21-ene?
13-[(4aS)-1'-methyl-2'-[(2R)-2-methylbutyl]spiro[1,2,3,4,4a,7,8,9a-octahydrofluorene-9,3'-1,2,4,5,6,7-hexahydroindene]-5'-yl]-13-phosphaheptacyclo[12.9.2.11,8.02,7.017,24.018,23.012,26]hexacos-21-ene has a molecular weight of 731.15 g/mol, XLogP of 14.46, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[(4aS)-1'-methyl-2'-[(2R)-2-methylbutyl]spiro[1,2,3,4,4a,7,8,9a-octahydrofluorene-9,3'-1,2,4,5,6,7-hexahydroindene]-5'-yl]-13-phosphaheptacyclo[12.9.2.11,8.02,7.017,24.018,23.012,26]hexacos-21-ene is sourced from PubChem (CID 70998316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).