N-[[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-(2,4-ditert-butylphenoxy)phosphonamidous acid

C34H52NO2P — CID 18655351

IUPACN-[[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-(2,4-ditert-butylphenoxy)phosphonamidous acid
SMILESCC(C)c1ccc2c(c1)CC[C@H]1[C@@](C)(CNP(O)Oc3ccc(C(C)(C)C)cc3C(C)(C)C)CCC[C@]21C
InChIInChI=1S/C34H52NO2P/c1-23(2)24-12-15-27-25(20-24)13-17-30-33(9,18-11-19-34(27,30)10)22-35-38(36)37-29-16-14-26(31(3,4)5)21-28(29)32(6,7)8/h12,14-16,20-21,23,30,35-36H,11,13,17-19,22H2,1-10H3/t30-,33+,34+,38?/m0/s1
InChIKeyRJIFPWGVFVVSKE-MAZDDKCRSA-N
MW537.77 g/mol
LogP9.30
Rot. Bonds6

About N-[[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-(2,4-ditert-butylphenoxy)phosphonamidous acid

N-[[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-(2,4-ditert-butylphenoxy)phosphonamidous acid (PubChem CID 18655351) has the molecular formula C34H52NO2P and a molecular weight of 537.77 g/mol. Its IUPAC name is N-[[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-(2,4-ditert-butylphenoxy)phosphonamidous acid.

Molecular Properties

Compound NameN-[[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-(2,4-ditert-butylphenoxy)phosphonamidous acid
PubChem CID18655351
Molecular FormulaC34H52NO2P
Molecular Weight537.77 g/mol
Exact Mass537.37
IUPAC NameN-[[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-(2,4-ditert-butylphenoxy)phosphonamidous acid
SMILESCC(C)c1ccc2c(c1)CC[C@H]1[C@@](C)(CNP(O)Oc3ccc(C(C)(C)C)cc3C(C)(C)C)CCC[C@]21C
InChIInChI=1S/C34H52NO2P/c1-23(2)24-12-15-27-25(20-24)13-17-30-33(9,18-11-19-34(27,30)10)22-35-38(36)37-29-16-14-26(31(3,4)5)21-28(29)32(6,7)8/h12,14-16,20-21,23,30,35-36H,11,13,17-19,22H2,1-10H3/t30-,33+,34+,38?/m0/s1
InChIKeyRJIFPWGVFVVSKE-MAZDDKCRSA-N
XLogP9.30
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.77
LogP ≤ 59.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-(2,4-ditert-butylphenoxy)phosphonamidous acid with MolForge

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Related Compounds

(4bS,8R,8aR)-8-(aminomethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol
CID 71481619
Heptane;4-[1,1,1,3,3,3-hexafluoro-2-[4-methyl-3-(3-methylbutyl)phenyl]propan-2-yl]-2-(3-methylbutyl)phenol;hexan-1-amine;bis(hexane);2-(3-methylbutyl)-4-[2-[4-methyl-3-(3-methylbutyl)phenyl]propan-2-yl]phenol
CID 158311459
Heptane;4-[1,1,1,3,3,3-hexafluoro-2-[4-methyl-3-(3-methylbutyl)phenyl]propan-2-yl]-2-(3-methylbutyl)phenol;hexan-1-amine;hexane;methane;2-(3-methylbutyl)-4-[2-[4-methyl-3-(3-methylbutyl)phenyl]propan-2-yl]phenol;pentan-1-amine
CID 160091484
1,3,7,9-tetratert-butyl-N-cyclohexyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-amine
CID 10626526
Bis(2,4-ditert-butylphenoxy)-(2-methylnaphthalen-1-yl)phosphane
CID 14876086
N-[[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-4,14,15,16-tetratert-butyl-2-propyl-8,10-dioxa-9-phosphatricyclo[9.3.1.13,7]hexadeca-1(14),3,5,7(16),11(15),12-hexaen-9-amine
CID 18655352
Bis(3,6-ditert-butylnaphthalen-2-yl) 2-methylbutan-2-yl phosphite
CID 19087191
Tert-butyl bis(3,6-ditert-butylnaphthalen-2-yl) phosphite
CID 19087208
[3-Naphthalen-2-yl-4-phenyl-2-(3,6,8-tritert-butylnaphthalen-2-yl)phenyl] dihydrogen phosphite
CID 19087215
(4-Methylphenyl) bis[3,6,8-tris(2,3-dimethylbutan-2-yl)naphthalen-2-yl] phosphite
CID 19087250
[2-(3,6-Ditert-butylnaphthalen-2-yl)-3-naphthalen-2-yl-4-phenylphenyl] dihydrogen phosphite
CID 19087261
Bis(3,6-ditert-butylnaphthalen-2-yl) (2-propan-2-ylphenyl) phosphite
CID 19087275

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-(2,4-ditert-butylphenoxy)phosphonamidous acid?
The IUPAC name of N-[[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-(2,4-ditert-butylphenoxy)phosphonamidous acid (CID 18655351) is N-[[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-(2,4-ditert-butylphenoxy)phosphonamidous acid.
What is the SMILES notation for N-[[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-(2,4-ditert-butylphenoxy)phosphonamidous acid?
The canonical SMILES for N-[[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-(2,4-ditert-butylphenoxy)phosphonamidous acid is CC(C)c1ccc2c(c1)CC[C@H]1[C@@](C)(CNP(O)Oc3ccc(C(C)(C)C)cc3C(C)(C)C)CCC[C@]21C.
What is the InChIKey of N-[[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-(2,4-ditert-butylphenoxy)phosphonamidous acid?
The InChIKey is RJIFPWGVFVVSKE-MAZDDKCRSA-N. The full InChI is InChI=1S/C34H52NO2P/c1-23(2)24-12-15-27-25(20-24)13-17-30-33(9,18-11-19-34(27,30)10)22-35-38(36)37-29-16-14-26(31(3,4)5)21-28(29)32(6,7)8/h12,14-16,20-21,23,30,35-36H,11,13,17-19,22H2,1-10H3/t30-,33+,34+,38?/m0/s1.
What are the key properties of N-[[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-(2,4-ditert-butylphenoxy)phosphonamidous acid?
N-[[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-(2,4-ditert-butylphenoxy)phosphonamidous acid has a molecular weight of 537.77 g/mol, XLogP of 9.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-(2,4-ditert-butylphenoxy)phosphonamidous acid is sourced from PubChem (CID 18655351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).