[(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

C24H34O4 — CID 88812986

IUPAC[(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
SMILESCCC(=O)OC1CC[C@H]2[C@@H]3C(C)CC4=CC(=O)CC(C)[C@]4(C=O)[C@@H]3CC[C@]12C
InChIInChI=1S/C24H34O4/c1-5-21(27)28-20-7-6-18-22-14(2)10-16-12-17(26)11-15(3)24(16,13-25)19(22)8-9-23(18,20)4/h12-15,18-20,22H,5-11H2,1-4H3/t14?,15?,18-,19+,20?,22-,23-,24-/m0/s1
InChIKeyGDKZOHZWLWXXMJ-CNCNPDHMSA-N
MW386.53 g/mol
LogP4.51
Rot. Bonds3

About [(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

[(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 (PubChem CID 88812986) has the molecular formula C24H34O4 and a molecular weight of 386.53 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID88812986
Molecular FormulaC24H34O4
Molecular Weight386.53 g/mol
Exact Mass386.25
IUPAC Name[(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
SMILESCCC(=O)OC1CC[C@H]2[C@@H]3C(C)CC4=CC(=O)CC(C)[C@]4(C=O)[C@@H]3CC[C@]12C
InChIInChI=1S/C24H34O4/c1-5-21(27)28-20-7-6-18-22-14(2)10-16-12-17(26)11-15(3)24(16,13-25)19(22)8-9-23(18,20)4/h12-15,18-20,22H,5-11H2,1-4H3/t14?,15?,18-,19+,20?,22-,23-,24-/m0/s1
InChIKeyGDKZOHZWLWXXMJ-CNCNPDHMSA-N
XLogP4.51
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.53
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

(7,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl) butanoate
CID 166888663
[(7R,8R,9S,10R,13S,14S,17S)-7,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 101235228
[(7S,10R,13S,17S)-7,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] heptanoate
CID 168849518
[(5S,7R,8R,9S,10S,13S,14S,17S)-7,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 99574142
[(7R,8R,9S,10S,13S,14S,17S)-10-(hydroxymethyl)-7,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 70583457
[(10S,13S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 16757877
[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 13020219
[(8S,9R,10S,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 11869424
[(3R,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-propanoyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate
CID 124899343
[(8R,9R,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 70541975
(7S,8R,9S,10R,13S,14S,17S)-17-methoxy-7,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 70562741
(7,10,13-trimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl) 4-oxo-4-[[3-oxo-3-[(7,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)oxy]propyl]amino]butanoate
CID 170027343

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCC(=O)OC1CC[C@H]2[C@@H]3C(C)CC4=CC(=O)CC(C)[C@]4(C=O)[C@@H]3CC[C@]12C.
What is the InChIKey of [(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?
The InChIKey is GDKZOHZWLWXXMJ-CNCNPDHMSA-N. The full InChI is InChI=1S/C24H34O4/c1-5-21(27)28-20-7-6-18-22-14(2)10-16-12-17(26)11-15(3)24(16,13-25)19(22)8-9-23(18,20)4/h12-15,18-20,22H,5-11H2,1-4H3/t14?,15?,18-,19+,20?,22-,23-,24-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 386.53 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 88812986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).