[(7R,8R,9S,13S,14S)-17-(hydroxyamino)-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 6-methyl-2,6-diazaspiro[3.3]heptane-2-carboxylate

C33H46F5N3O4S — CID 176870728

IUPAC[(7R,8R,9S,13S,14S)-17-(hydroxyamino)-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 6-methyl-2,6-diazaspiro[3.3]heptane-2-carboxylate
SMILESCN1CC2(C1)CN(C(=O)Oc1ccc3c(c1)C[C@@H](CCCS(=O)CCCC(F)(F)C(F)(F)F)[C@@H]1[C@@H]3CC[C@]3(C)C(NO)CC[C@@H]13)C2
InChIInChI=1S/C33H46F5N3O4S/c1-30-12-10-25-24-7-6-23(45-29(42)41-19-31(20-41)17-40(2)18-31)16-22(24)15-21(28(25)26(30)8-9-27(30)39-43)5-3-13-46(44)14-4-11-32(34,35)33(36,37)38/h6-7,16,21,25-28,39,43H,3-5,8-15,17-20H2,1-2H3/t21-,25-,26+,27?,28-,30+,46?/m1/s1
InChIKeyILVXGHRBRQSXNJ-HQAKCPORSA-N
MW675.80 g/mol
LogP6.37
Rot. Bonds10

About [(7R,8R,9S,13S,14S)-17-(hydroxyamino)-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 6-methyl-2,6-diazaspiro[3.3]heptane-2-carboxylate

[(7R,8R,9S,13S,14S)-17-(hydroxyamino)-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 6-methyl-2,6-diazaspiro[3.3]heptane-2-carboxylate (PubChem CID 176870728) has the molecular formula C33H46F5N3O4S and a molecular weight of 675.80 g/mol. Its IUPAC name is [(7R,8R,9S,13S,14S)-17-(hydroxyamino)-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 6-methyl-2,6-diazaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Name[(7R,8R,9S,13S,14S)-17-(hydroxyamino)-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 6-methyl-2,6-diazaspiro[3.3]heptane-2-carboxylate
PubChem CID176870728
Molecular FormulaC33H46F5N3O4S
Molecular Weight675.80 g/mol
Exact Mass675.31
IUPAC Name[(7R,8R,9S,13S,14S)-17-(hydroxyamino)-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 6-methyl-2,6-diazaspiro[3.3]heptane-2-carboxylate
SMILESCN1CC2(C1)CN(C(=O)Oc1ccc3c(c1)C[C@@H](CCCS(=O)CCCC(F)(F)C(F)(F)F)[C@@H]1[C@@H]3CC[C@]3(C)C(NO)CC[C@@H]13)C2
InChIInChI=1S/C33H46F5N3O4S/c1-30-12-10-25-24-7-6-23(45-29(42)41-19-31(20-41)17-40(2)18-31)16-22(24)15-21(28(25)26(30)8-9-27(30)39-43)5-3-13-46(44)14-4-11-32(34,35)33(36,37)38/h6-7,16,21,25-28,39,43H,3-5,8-15,17-20H2,1-2H3/t21-,25-,26+,27?,28-,30+,46?/m1/s1
InChIKeyILVXGHRBRQSXNJ-HQAKCPORSA-N
XLogP6.37
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.80
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(7R,8R,9S,13S,14S)-17-(hydroxyamino)-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 6-methyl-2,6-diazaspiro[3.3]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(7R,8R,9S,13S,14S)-17-(hydroxyamino)-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 6-methyl-2,6-diazaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of [(7R,8R,9S,13S,14S)-17-(hydroxyamino)-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 6-methyl-2,6-diazaspiro[3.3]heptane-2-carboxylate (CID 176870728) is [(7R,8R,9S,13S,14S)-17-(hydroxyamino)-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 6-methyl-2,6-diazaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for [(7R,8R,9S,13S,14S)-17-(hydroxyamino)-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 6-methyl-2,6-diazaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for [(7R,8R,9S,13S,14S)-17-(hydroxyamino)-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 6-methyl-2,6-diazaspiro[3.3]heptane-2-carboxylate is CN1CC2(C1)CN(C(=O)Oc1ccc3c(c1)C[C@@H](CCCS(=O)CCCC(F)(F)C(F)(F)F)[C@@H]1[C@@H]3CC[C@]3(C)C(NO)CC[C@@H]13)C2.
What is the InChIKey of [(7R,8R,9S,13S,14S)-17-(hydroxyamino)-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 6-methyl-2,6-diazaspiro[3.3]heptane-2-carboxylate?
The InChIKey is ILVXGHRBRQSXNJ-HQAKCPORSA-N. The full InChI is InChI=1S/C33H46F5N3O4S/c1-30-12-10-25-24-7-6-23(45-29(42)41-19-31(20-41)17-40(2)18-31)16-22(24)15-21(28(25)26(30)8-9-27(30)39-43)5-3-13-46(44)14-4-11-32(34,35)33(36,37)38/h6-7,16,21,25-28,39,43H,3-5,8-15,17-20H2,1-2H3/t21-,25-,26+,27?,28-,30+,46?/m1/s1.
What are the key properties of [(7R,8R,9S,13S,14S)-17-(hydroxyamino)-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 6-methyl-2,6-diazaspiro[3.3]heptane-2-carboxylate?
[(7R,8R,9S,13S,14S)-17-(hydroxyamino)-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 6-methyl-2,6-diazaspiro[3.3]heptane-2-carboxylate has a molecular weight of 675.80 g/mol, XLogP of 6.37, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,8R,9S,13S,14S)-17-(hydroxyamino)-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 6-methyl-2,6-diazaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 176870728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).