[(1S,6S,8S,9S,10S,13S,14S,17S)-10-formyl-1,6,13,17-tetramethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate

C25H36O4 — CID 88813024

IUPAC[(1S,6S,8S,9S,10S,13S,14S,17S)-10-formyl-1,6,13,17-tetramethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
SMILESCCC(=O)O[C@@]1(C)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C[C@H](C)[C@]4(C=O)[C@H]3CC[C@@]21C
InChIInChI=1S/C25H36O4/c1-6-22(28)29-24(5)10-8-19-18-11-15(2)21-13-17(27)12-16(3)25(21,14-26)20(18)7-9-23(19,24)4/h13-16,18-20H,6-12H2,1-5H3/t15-,16-,18-,19-,20-,23-,24-,25+/m0/s1
InChIKeyCVJUMLWNSQPOAB-XJJIQGCNSA-N
MW400.56 g/mol
LogP4.90
Rot. Bonds3

About [(1S,6S,8S,9S,10S,13S,14S,17S)-10-formyl-1,6,13,17-tetramethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate

[(1S,6S,8S,9S,10S,13S,14S,17S)-10-formyl-1,6,13,17-tetramethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate (PubChem CID 88813024) has the molecular formula C25H36O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is [(1S,6S,8S,9S,10S,13S,14S,17S)-10-formyl-1,6,13,17-tetramethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate.

Molecular Properties

Compound Name[(1S,6S,8S,9S,10S,13S,14S,17S)-10-formyl-1,6,13,17-tetramethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
PubChem CID88813024
Molecular FormulaC25H36O4
Molecular Weight400.56 g/mol
Exact Mass400.26
IUPAC Name[(1S,6S,8S,9S,10S,13S,14S,17S)-10-formyl-1,6,13,17-tetramethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
SMILESCCC(=O)O[C@@]1(C)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C[C@H](C)[C@]4(C=O)[C@H]3CC[C@@]21C
InChIInChI=1S/C25H36O4/c1-6-22(28)29-24(5)10-8-19-18-11-15(2)21-13-17(27)12-16(3)25(21,14-26)20(18)7-9-23(19,24)4/h13-16,18-20H,6-12H2,1-5H3/t15-,16-,18-,19-,20-,23-,24-,25+/m0/s1
InChIKeyCVJUMLWNSQPOAB-XJJIQGCNSA-N
XLogP4.90
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,6S,8S,9S,10S,13S,14S,17S)-10-formyl-1,6,13,17-tetramethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate with MolForge

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Related Compounds

(1R,6S,8R,9S,10S,13S,14S)-1,6,13-trimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
CID 22797464
[(1S,8R,9S,10S,13S,14S,17S)-10-(hydroxymethyl)-1,13,17-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 70628670
[(7R,17S)-10,13,17-trimethyl-3-oxo-7-sulfanyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 154975104
[(8S,9R,10S,13S,14S)-10-formyl-1,7,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 88812986
[(6R,8S,9S,10S,13S,14S,17R)-17-(2-chloroacetyl)-6-fluoro-1-hydroxy-10-(hydroxymethyl)-13-methyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 118643981
(8R,9R,10S,13S,14S)-10-(hydroxymethyl)-1,6,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 70629904
(1R,6S,8R,9S,10S,13S,14S)-10-(hydroxymethyl)-1,6,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 22797450
[(6S,8R,9S,10S,13S,14S,17R)-2-hydroxy-6,10,13-trimethyl-3-oxo-17-(2-propanoyloxyacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] pentanoate
CID 70518689
[(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
[(8R,9S,10R,13R,14R,17R)-3-ethoxy-13,17-dimethyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 125124475

Frequently Asked Questions

What is the IUPAC name of [(1S,6S,8S,9S,10S,13S,14S,17S)-10-formyl-1,6,13,17-tetramethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate?
The IUPAC name of [(1S,6S,8S,9S,10S,13S,14S,17S)-10-formyl-1,6,13,17-tetramethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate (CID 88813024) is [(1S,6S,8S,9S,10S,13S,14S,17S)-10-formyl-1,6,13,17-tetramethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate.
What is the SMILES notation for [(1S,6S,8S,9S,10S,13S,14S,17S)-10-formyl-1,6,13,17-tetramethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate?
The canonical SMILES for [(1S,6S,8S,9S,10S,13S,14S,17S)-10-formyl-1,6,13,17-tetramethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate is CCC(=O)O[C@@]1(C)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C[C@H](C)[C@]4(C=O)[C@H]3CC[C@@]21C.
What is the InChIKey of [(1S,6S,8S,9S,10S,13S,14S,17S)-10-formyl-1,6,13,17-tetramethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate?
The InChIKey is CVJUMLWNSQPOAB-XJJIQGCNSA-N. The full InChI is InChI=1S/C25H36O4/c1-6-22(28)29-24(5)10-8-19-18-11-15(2)21-13-17(27)12-16(3)25(21,14-26)20(18)7-9-23(19,24)4/h13-16,18-20H,6-12H2,1-5H3/t15-,16-,18-,19-,20-,23-,24-,25+/m0/s1.
What are the key properties of [(1S,6S,8S,9S,10S,13S,14S,17S)-10-formyl-1,6,13,17-tetramethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate?
[(1S,6S,8S,9S,10S,13S,14S,17S)-10-formyl-1,6,13,17-tetramethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate has a molecular weight of 400.56 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6S,8S,9S,10S,13S,14S,17S)-10-formyl-1,6,13,17-tetramethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate is sourced from PubChem (CID 88813024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).