[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 5-(benzenesulfonyl)pentanoate

C29H34O5S — CID 164667806

IUPAC[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 5-(benzenesulfonyl)pentanoate
SMILESC[C@]12CC[C@@H]3c4ccc(OC(=O)CCCCS(=O)(=O)c5ccccc5)cc4CC[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C29H34O5S/c1-29-17-16-24-23-13-11-21(19-20(23)10-12-25(24)26(29)14-15-27(29)30)34-28(31)9-5-6-18-35(32,33)22-7-3-2-4-8-22/h2-4,7-8,11,13,19,24-26H,5-6,9-10,12,14-18H2,1H3/t24-,25-,26+,29+/m1/s1
InChIKeyNMDHWWRLPYIFJB-JMDODURXSA-N
MW494.65 g/mol
LogP5.66
Rot. Bonds7

About [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 5-(benzenesulfonyl)pentanoate

[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 5-(benzenesulfonyl)pentanoate (PubChem CID 164667806) has the molecular formula C29H34O5S and a molecular weight of 494.65 g/mol. Its IUPAC name is [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 5-(benzenesulfonyl)pentanoate.

Molecular Properties

Compound Name[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 5-(benzenesulfonyl)pentanoate
PubChem CID164667806
Molecular FormulaC29H34O5S
Molecular Weight494.65 g/mol
Exact Mass494.21
IUPAC Name[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 5-(benzenesulfonyl)pentanoate
SMILESC[C@]12CC[C@@H]3c4ccc(OC(=O)CCCCS(=O)(=O)c5ccccc5)cc4CC[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C29H34O5S/c1-29-17-16-24-23-13-11-21(19-20(23)10-12-25(24)26(29)14-15-27(29)30)34-28(31)9-5-6-18-35(32,33)22-7-3-2-4-8-22/h2-4,7-8,11,13,19,24-26H,5-6,9-10,12,14-18H2,1H3/t24-,25-,26+,29+/m1/s1
InChIKeyNMDHWWRLPYIFJB-JMDODURXSA-N
XLogP5.66
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.65
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 5-(benzenesulfonyl)pentanoate with MolForge

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Related Compounds

6-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]-6-oxohexanoic acid
CID 178072249
[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 6,6,6-trifluorohexanoate
CID 171341990
[(13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate
CID 162871617
[(13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 6710682
ethane;(13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) (Z)-octadec-9-enoate
CID 143766004
ethyl [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] carbonate
CID 6949894
[(8S,9R,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 3-piperidin-1-ylpropanoate
CID 11873525
(13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) 3-(3,3-dimethylpiperidin-1-yl)propanoate
CID 3279509
(8R,9S,13S,14S)-3-(fluoromethoxy)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 90272038
[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] pyridine-2-carboxylate
CID 102152378
(8S,9S,13S,14R)-3-ethoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 51676413
(13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-sulfonic acid
CID 18641944

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 5-(benzenesulfonyl)pentanoate?
The IUPAC name of [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 5-(benzenesulfonyl)pentanoate (CID 164667806) is [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 5-(benzenesulfonyl)pentanoate.
What is the SMILES notation for [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 5-(benzenesulfonyl)pentanoate?
The canonical SMILES for [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 5-(benzenesulfonyl)pentanoate is C[C@]12CC[C@@H]3c4ccc(OC(=O)CCCCS(=O)(=O)c5ccccc5)cc4CC[C@H]3[C@@H]1CCC2=O.
What is the InChIKey of [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 5-(benzenesulfonyl)pentanoate?
The InChIKey is NMDHWWRLPYIFJB-JMDODURXSA-N. The full InChI is InChI=1S/C29H34O5S/c1-29-17-16-24-23-13-11-21(19-20(23)10-12-25(24)26(29)14-15-27(29)30)34-28(31)9-5-6-18-35(32,33)22-7-3-2-4-8-22/h2-4,7-8,11,13,19,24-26H,5-6,9-10,12,14-18H2,1H3/t24-,25-,26+,29+/m1/s1.
What are the key properties of [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 5-(benzenesulfonyl)pentanoate?
[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 5-(benzenesulfonyl)pentanoate has a molecular weight of 494.65 g/mol, XLogP of 5.66, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 5-(benzenesulfonyl)pentanoate is sourced from PubChem (CID 164667806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).