[(7R,13S,16R)-16-hydroxy-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]spiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-yl] sulfamate

C34H51F5N2O4S2 — CID 11262601

IUPAC[(7R,13S,16R)-16-hydroxy-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]spiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-yl] sulfamate
SMILESCN(CCCCCC1Cc2cc(OS(N)(=O)=O)ccc2C2CC[C@@]3(C)C(C[C@@H](O)C34CC4)C12)CCCSCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C34H51F5N2O4S2/c1-31-13-11-27-26-10-9-25(45-47(40,43)44)21-24(26)20-23(30(27)28(31)22-29(42)32(31)14-15-32)8-4-3-5-16-41(2)17-7-19-46-18-6-12-33(35,36)34(37,38)39/h9-10,21,23,27-30,42H,3-8,11-20,22H2,1-2H3,(H2,40,43,44)/t23?,27?,28?,29-,30?,31+/m1/s1
InChIKeyYNFJWHGWBGFOQA-IJKQXNRMSA-N
MW710.92 g/mol
LogP7.70
Rot. Bonds16

About [(7R,13S,16R)-16-hydroxy-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]spiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-yl] sulfamate

[(7R,13S,16R)-16-hydroxy-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]spiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-yl] sulfamate (PubChem CID 11262601) has the molecular formula C34H51F5N2O4S2 and a molecular weight of 710.92 g/mol. Its IUPAC name is [(7R,13S,16R)-16-hydroxy-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]spiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-yl] sulfamate.

Molecular Properties

Compound Name[(7R,13S,16R)-16-hydroxy-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]spiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-yl] sulfamate
PubChem CID11262601
Molecular FormulaC34H51F5N2O4S2
Molecular Weight710.92 g/mol
Exact Mass710.32
IUPAC Name[(7R,13S,16R)-16-hydroxy-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]spiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-yl] sulfamate
SMILESCN(CCCCCC1Cc2cc(OS(N)(=O)=O)ccc2C2CC[C@@]3(C)C(C[C@@H](O)C34CC4)C12)CCCSCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C34H51F5N2O4S2/c1-31-13-11-27-26-10-9-25(45-47(40,43)44)21-24(26)20-23(30(27)28(31)22-29(42)32(31)14-15-32)8-4-3-5-16-41(2)17-7-19-46-18-6-12-33(35,36)34(37,38)39/h9-10,21,23,27-30,42H,3-8,11-20,22H2,1-2H3,(H2,40,43,44)/t23?,27?,28?,29-,30?,31+/m1/s1
InChIKeyYNFJWHGWBGFOQA-IJKQXNRMSA-N
XLogP7.70
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.92
LogP ≤ 57.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(7R,13S,16R)-16-hydroxy-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]spiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-yl] sulfamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(7R,13S,16R)-16-hydroxy-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]spiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-yl] sulfamate?
The IUPAC name of [(7R,13S,16R)-16-hydroxy-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]spiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-yl] sulfamate (CID 11262601) is [(7R,13S,16R)-16-hydroxy-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]spiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-yl] sulfamate.
What is the SMILES notation for [(7R,13S,16R)-16-hydroxy-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]spiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-yl] sulfamate?
The canonical SMILES for [(7R,13S,16R)-16-hydroxy-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]spiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-yl] sulfamate is CN(CCCCCC1Cc2cc(OS(N)(=O)=O)ccc2C2CC[C@@]3(C)C(C[C@@H](O)C34CC4)C12)CCCSCCCC(F)(F)C(F)(F)F.
What is the InChIKey of [(7R,13S,16R)-16-hydroxy-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]spiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-yl] sulfamate?
The InChIKey is YNFJWHGWBGFOQA-IJKQXNRMSA-N. The full InChI is InChI=1S/C34H51F5N2O4S2/c1-31-13-11-27-26-10-9-25(45-47(40,43)44)21-24(26)20-23(30(27)28(31)22-29(42)32(31)14-15-32)8-4-3-5-16-41(2)17-7-19-46-18-6-12-33(35,36)34(37,38)39/h9-10,21,23,27-30,42H,3-8,11-20,22H2,1-2H3,(H2,40,43,44)/t23?,27?,28?,29-,30?,31+/m1/s1.
What are the key properties of [(7R,13S,16R)-16-hydroxy-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]spiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-yl] sulfamate?
[(7R,13S,16R)-16-hydroxy-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]spiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-yl] sulfamate has a molecular weight of 710.92 g/mol, XLogP of 7.70, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,13S,16R)-16-hydroxy-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]spiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-yl] sulfamate is sourced from PubChem (CID 11262601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).