[(7S,8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-7-(9-methylsulfonyloxynonyl)-6-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl] acetate

C30H44O7S — CID 172866354

IUPAC[(7S,8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-7-(9-methylsulfonyloxynonyl)-6-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@H]2[C@@H]3[C@H](CCCCCCCCCOS(C)(=O)=O)C(=O)c4cc(O)ccc4[C@H]3CC[C@]12C
InChIInChI=1S/C30H44O7S/c1-20(31)37-27-15-14-26-28-23(16-17-30(26,27)2)22-13-12-21(32)19-25(22)29(33)24(28)11-9-7-5-4-6-8-10-18-36-38(3,34)35/h12-13,19,23-24,26-28,32H,4-11,14-18H2,1-3H3/t23-,24+,26+,27+,28+,30+/m1/s1
InChIKeyPPNZSZPRKBUZJE-GYKPOOFLSA-N
MW548.74 g/mol
LogP6.14
Rot. Bonds12

About [(7S,8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-7-(9-methylsulfonyloxynonyl)-6-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl] acetate

[(7S,8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-7-(9-methylsulfonyloxynonyl)-6-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 172866354) has the molecular formula C30H44O7S and a molecular weight of 548.74 g/mol. Its IUPAC name is [(7S,8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-7-(9-methylsulfonyloxynonyl)-6-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(7S,8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-7-(9-methylsulfonyloxynonyl)-6-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl] acetate
PubChem CID172866354
Molecular FormulaC30H44O7S
Molecular Weight548.74 g/mol
Exact Mass548.28
IUPAC Name[(7S,8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-7-(9-methylsulfonyloxynonyl)-6-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@H]2[C@@H]3[C@H](CCCCCCCCCOS(C)(=O)=O)C(=O)c4cc(O)ccc4[C@H]3CC[C@]12C
InChIInChI=1S/C30H44O7S/c1-20(31)37-27-15-14-26-28-23(16-17-30(26,27)2)22-13-12-21(32)19-25(22)29(33)24(28)11-9-7-5-4-6-8-10-18-36-38(3,34)35/h12-13,19,23-24,26-28,32H,4-11,14-18H2,1-3H3/t23-,24+,26+,27+,28+,30+/m1/s1
InChIKeyPPNZSZPRKBUZJE-GYKPOOFLSA-N
XLogP6.14
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.74
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(7S,8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-7-(9-methylsulfonyloxynonyl)-6-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl] acetate with MolForge

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Related Compounds

3,17-dihydroxy-7-[4-[2-(2-hydroxyethoxy)ethoxy]butyl]-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
CID 123562789
(7S,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7-(4-phenylmethoxybutyl)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
CID 90287714
5-[(7R,8R,9S,13S,14S,17S)-17-acetyloxy-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl acetate
CID 22941788
[(7R,8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-7-oct-7-enyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 18396193
[(7R,8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-7-propanoyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 20701580
[(7R,13S,17S)-3-hydroxy-13-methyl-7-(9-pentylsulfanylnonyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 58019162
[(7R,13S,17S)-7-[9-(4-fluorobutylsulfanyl)nonyl]-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 58599229
(17S)-3,17-dihydroxy-7,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
CID 159579931
[3-hydroxy-13-methyl-7-[9-(3,3,4,4,4-pentafluorobutylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 155887395
[(7R,13S,17S)-3-hydroxy-13-methyl-7-nonyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate;4,4,5,5,5-pentafluoropentane-1-thiol
CID 143178611
[(7R,13S,17S)-3-hydroxy-13-methyl-7-[9-(1,1,1,2,2-pentafluoropentan-3-ylsulfanyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 89029731
11-[(7R,13S,17S)-17-acetyloxy-3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]undecanoic acid
CID 56635352

Frequently Asked Questions

What is the IUPAC name of [(7S,8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-7-(9-methylsulfonyloxynonyl)-6-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(7S,8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-7-(9-methylsulfonyloxynonyl)-6-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl] acetate (CID 172866354) is [(7S,8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-7-(9-methylsulfonyloxynonyl)-6-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(7S,8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-7-(9-methylsulfonyloxynonyl)-6-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(7S,8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-7-(9-methylsulfonyloxynonyl)-6-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl] acetate is CC(=O)O[C@H]1CC[C@H]2[C@@H]3[C@H](CCCCCCCCCOS(C)(=O)=O)C(=O)c4cc(O)ccc4[C@H]3CC[C@]12C.
What is the InChIKey of [(7S,8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-7-(9-methylsulfonyloxynonyl)-6-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is PPNZSZPRKBUZJE-GYKPOOFLSA-N. The full InChI is InChI=1S/C30H44O7S/c1-20(31)37-27-15-14-26-28-23(16-17-30(26,27)2)22-13-12-21(32)19-25(22)29(33)24(28)11-9-7-5-4-6-8-10-18-36-38(3,34)35/h12-13,19,23-24,26-28,32H,4-11,14-18H2,1-3H3/t23-,24+,26+,27+,28+,30+/m1/s1.
What are the key properties of [(7S,8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-7-(9-methylsulfonyloxynonyl)-6-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl] acetate?
[(7S,8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-7-(9-methylsulfonyloxynonyl)-6-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 548.74 g/mol, XLogP of 6.14, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S,8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-7-(9-methylsulfonyloxynonyl)-6-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 172866354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).