[(8R,9S,13S,14S,16S)-1-acetyloxy-3-butoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate

C26H34O6 — CID 54404328

IUPAC[(8R,9S,13S,14S,16S)-1-acetyloxy-3-butoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate
SMILESCCCCOc1cc2c(c(OC(C)=O)c1)[C@H]1CC[C@]3(C)C(=O)[C@@H](OC(C)=O)C[C@H]3[C@@H]1CC2
InChIInChI=1S/C26H34O6/c1-5-6-11-30-18-12-17-7-8-19-20(24(17)22(13-18)31-15(2)27)9-10-26(4)21(19)14-23(25(26)29)32-16(3)28/h12-13,19-21,23H,5-11,14H2,1-4H3/t19-,20+,21+,23+,26+/m1/s1
InChIKeyVPPFRSSZMUBRED-DGTNXVECSA-N
MW442.55 g/mol
LogP4.76
Rot. Bonds6

About [(8R,9S,13S,14S,16S)-1-acetyloxy-3-butoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate

[(8R,9S,13S,14S,16S)-1-acetyloxy-3-butoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate (PubChem CID 54404328) has the molecular formula C26H34O6 and a molecular weight of 442.55 g/mol. Its IUPAC name is [(8R,9S,13S,14S,16S)-1-acetyloxy-3-butoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate.

Molecular Properties

Compound Name[(8R,9S,13S,14S,16S)-1-acetyloxy-3-butoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate
PubChem CID54404328
Molecular FormulaC26H34O6
Molecular Weight442.55 g/mol
Exact Mass442.24
IUPAC Name[(8R,9S,13S,14S,16S)-1-acetyloxy-3-butoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate
SMILESCCCCOc1cc2c(c(OC(C)=O)c1)[C@H]1CC[C@]3(C)C(=O)[C@@H](OC(C)=O)C[C@H]3[C@@H]1CC2
InChIInChI=1S/C26H34O6/c1-5-6-11-30-18-12-17-7-8-19-20(24(17)22(13-18)31-15(2)27)9-10-26(4)21(19)14-23(25(26)29)32-16(3)28/h12-13,19-21,23H,5-11,14H2,1-4H3/t19-,20+,21+,23+,26+/m1/s1
InChIKeyVPPFRSSZMUBRED-DGTNXVECSA-N
XLogP4.76
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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,16S)-1-acetyloxy-3-butoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate with MolForge

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Related Compounds

[(8R,9S,13S,14S,16R)-3-butoxy-16-chloro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] acetate
CID 70614585
[(8R,9S,13S,14S,16R)-16-chloro-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] acetate
CID 70614380
[(8R,9S,13S,14S)-3-acetyloxy-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate
CID 22296491
[(8S,9S,13S,14S,17S)-17-hydroxy-13-methyl-3-propoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] butanoate
CID 70614557
[(8R,9S,13S,14S,16S)-3-acetyloxy-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate
CID 11811159
[(8R,9S,13S,14S)-13-methyl-17-oxo-3-(2,2,2-trifluoroacetyl)oxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] 2,2,2-trifluoroacetate
CID 22296069
[(1R,2S,4R,8S,9S,12S)-14-acetyloxy-6,6,9-trimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-13(18),14,16-trien-16-yl] acetate
CID 22789102
(8R,9S,13S,14S)-1,3-diethoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 22803858
[(8R,9S,13S,14S,16S,17E)-3-acetyloxy-17-methoxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate
CID 101281747
[(8R,9R,13S,14R,16R,17R)-3-acetyloxy-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] acetate
CID 163003261
[(8S,9R,13S,14R,16R,17R)-3,17-diacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] acetate
CID 11869632
[(8R,9S,13S,14S)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] hydrogen sulfate
CID 70614584

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,13S,14S,16S)-1-acetyloxy-3-butoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate?
The IUPAC name of [(8R,9S,13S,14S,16S)-1-acetyloxy-3-butoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate (CID 54404328) is [(8R,9S,13S,14S,16S)-1-acetyloxy-3-butoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate.
What is the SMILES notation for [(8R,9S,13S,14S,16S)-1-acetyloxy-3-butoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate?
The canonical SMILES for [(8R,9S,13S,14S,16S)-1-acetyloxy-3-butoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate is CCCCOc1cc2c(c(OC(C)=O)c1)[C@H]1CC[C@]3(C)C(=O)[C@@H](OC(C)=O)C[C@H]3[C@@H]1CC2.
What is the InChIKey of [(8R,9S,13S,14S,16S)-1-acetyloxy-3-butoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate?
The InChIKey is VPPFRSSZMUBRED-DGTNXVECSA-N. The full InChI is InChI=1S/C26H34O6/c1-5-6-11-30-18-12-17-7-8-19-20(24(17)22(13-18)31-15(2)27)9-10-26(4)21(19)14-23(25(26)29)32-16(3)28/h12-13,19-21,23H,5-11,14H2,1-4H3/t19-,20+,21+,23+,26+/m1/s1.
What are the key properties of [(8R,9S,13S,14S,16S)-1-acetyloxy-3-butoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate?
[(8R,9S,13S,14S,16S)-1-acetyloxy-3-butoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate has a molecular weight of 442.55 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,13S,14S,16S)-1-acetyloxy-3-butoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate is sourced from PubChem (CID 54404328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).