[(8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-1,2-dimethylidene-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate

C26H34O4 — CID 57262576

IUPAC[(8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-1,2-dimethylidene-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate
SMILESC=C1C(=C)[C@@]2(C)C(=CC1=O)C(C)C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(OC(C)=O)C(C)=O
InChIInChI=1S/C26H34O4/c1-14-12-19-20-9-11-26(17(4)27,30-18(5)28)24(20,6)10-8-21(19)25(7)16(3)15(2)23(29)13-22(14)25/h13-14,19-21H,2-3,8-12H2,1,4-7H3/t14?,19-,20-,21-,24-,25+,26-/m0/s1
InChIKeyXWIGEKNDZGRJMM-XLZAOTRSSA-N
MW410.55 g/mol
LogP4.99
Rot. Bonds2

About [(8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-1,2-dimethylidene-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate

[(8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-1,2-dimethylidene-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 57262576) has the molecular formula C26H34O4 and a molecular weight of 410.55 g/mol. Its IUPAC name is [(8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-1,2-dimethylidene-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-1,2-dimethylidene-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate
PubChem CID57262576
Molecular FormulaC26H34O4
Molecular Weight410.55 g/mol
Exact Mass410.25
IUPAC Name[(8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-1,2-dimethylidene-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate
SMILESC=C1C(=C)[C@@]2(C)C(=CC1=O)C(C)C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(OC(C)=O)C(C)=O
InChIInChI=1S/C26H34O4/c1-14-12-19-20-9-11-26(17(4)27,30-18(5)28)24(20,6)10-8-21(19)25(7)16(3)15(2)23(29)13-22(14)25/h13-14,19-21H,2-3,8-12H2,1,4-7H3/t14?,19-,20-,21-,24-,25+,26-/m0/s1
InChIKeyXWIGEKNDZGRJMM-XLZAOTRSSA-N
XLogP4.99
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.55
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-1,2-dimethylidene-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate with MolForge

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Related Compounds

[(6S,8S,9R,10R,13S,14R,17S)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 42052062
[(8R,9S,10R,13S,14S)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 172970124
[(6R,8R,9R,10R,13S,14S,17S)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 941451
[(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-3-hydroxy-6,10,13-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 163831305
[(6S,8R,9R,10R,13S,14R,17R)-17-acetyl-6,10,13-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 125121476
[(6S,8S,9R,10R,13S,14R,17R)-17-acetyl-6,10,13-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 125121477
[(8R,9S,10S,13S,14S,17R)-17-acetyl-10,13-dimethyl-1,2,6-trimethylidene-3-oxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate
CID 57275786
[(1S,2S,3R,9S,11R,12S,15R,16S)-15-acetyl-9,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-enyl] acetate
CID 67675155
[(3E,8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-trimethylsilyloxyimino-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 20845915
[(6R,8R,9S,10R,13S,14S,17S)-17-acetyl-6-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 172970099
(8R,9S,10S,13S,14S,17R)-17-acetyl-17-(methoxymethoxy)-10,13-dimethyl-1,2,6-trimethylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 57150944
[(6S,8S,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 164766712

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-1,2-dimethylidene-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-1,2-dimethylidene-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate (CID 57262576) is [(8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-1,2-dimethylidene-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-1,2-dimethylidene-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-1,2-dimethylidene-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate is C=C1C(=C)[C@@]2(C)C(=CC1=O)C(C)C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(OC(C)=O)C(C)=O.
What is the InChIKey of [(8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-1,2-dimethylidene-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is XWIGEKNDZGRJMM-XLZAOTRSSA-N. The full InChI is InChI=1S/C26H34O4/c1-14-12-19-20-9-11-26(17(4)27,30-18(5)28)24(20,6)10-8-21(19)25(7)16(3)15(2)23(29)13-22(14)25/h13-14,19-21H,2-3,8-12H2,1,4-7H3/t14?,19-,20-,21-,24-,25+,26-/m0/s1.
What are the key properties of [(8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-1,2-dimethylidene-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate?
[(8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-1,2-dimethylidene-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 410.55 g/mol, XLogP of 4.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-1,2-dimethylidene-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 57262576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).