[(5R,7R,8R,9R,10R,13S,17S)-17-[(2S,3R)-2-ethoxyoxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate

C30H44O5 — CID 163085934

IUPAC[(5R,7R,8R,9R,10R,13S,17S)-17-[(2S,3R)-2-ethoxyoxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate
SMILESCCO[C@H]1OCC[C@@H]1[C@@H]1CC=C2[C@@]3(C)[C@H](CC[C@]21C)[C@@]1(C)C=CC(=O)C(C)(C)[C@@H]1C[C@H]3OC(C)=O
InChIInChI=1S/C30H44O5/c1-8-33-26-19(13-16-34-26)20-9-10-21-28(20,5)14-11-22-29(6)15-12-24(32)27(3,4)23(29)17-25(30(21,22)7)35-18(2)31/h10,12,15,19-20,22-23,25-26H,8-9,11,13-14,16-17H2,1-7H3/t19-,20+,22-,23+,25-,26+,28+,29-,30+/m1/s1
InChIKeyOKZOQPOTCCCWIA-JJQPMSDKSA-N
MW484.68 g/mol
LogP5.88
Rot. Bonds4

About [(5R,7R,8R,9R,10R,13S,17S)-17-[(2S,3R)-2-ethoxyoxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate

[(5R,7R,8R,9R,10R,13S,17S)-17-[(2S,3R)-2-ethoxyoxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate (PubChem CID 163085934) has the molecular formula C30H44O5 and a molecular weight of 484.68 g/mol. Its IUPAC name is [(5R,7R,8R,9R,10R,13S,17S)-17-[(2S,3R)-2-ethoxyoxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate.

Molecular Properties

Compound Name[(5R,7R,8R,9R,10R,13S,17S)-17-[(2S,3R)-2-ethoxyoxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate
PubChem CID163085934
Molecular FormulaC30H44O5
Molecular Weight484.68 g/mol
Exact Mass484.32
IUPAC Name[(5R,7R,8R,9R,10R,13S,17S)-17-[(2S,3R)-2-ethoxyoxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate
SMILESCCO[C@H]1OCC[C@@H]1[C@@H]1CC=C2[C@@]3(C)[C@H](CC[C@]21C)[C@@]1(C)C=CC(=O)C(C)(C)[C@@H]1C[C@H]3OC(C)=O
InChIInChI=1S/C30H44O5/c1-8-33-26-19(13-16-34-26)20-9-10-21-28(20,5)14-11-22-29(6)15-12-24(32)27(3,4)23(29)17-25(30(21,22)7)35-18(2)31/h10,12,15,19-20,22-23,25-26H,8-9,11,13-14,16-17H2,1-7H3/t19-,20+,22-,23+,25-,26+,28+,29-,30+/m1/s1
InChIKeyOKZOQPOTCCCWIA-JJQPMSDKSA-N
XLogP5.88
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.68
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(5R,7R,8R,9R,10R,13S,17S)-17-[(2S,3R)-2-ethoxyoxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5R,7R,8R,9R,10R,13S,17S)-17-[(2S,3R)-2-ethoxyoxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate?
The IUPAC name of [(5R,7R,8R,9R,10R,13S,17S)-17-[(2S,3R)-2-ethoxyoxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate (CID 163085934) is [(5R,7R,8R,9R,10R,13S,17S)-17-[(2S,3R)-2-ethoxyoxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate.
What is the SMILES notation for [(5R,7R,8R,9R,10R,13S,17S)-17-[(2S,3R)-2-ethoxyoxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate?
The canonical SMILES for [(5R,7R,8R,9R,10R,13S,17S)-17-[(2S,3R)-2-ethoxyoxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate is CCO[C@H]1OCC[C@@H]1[C@@H]1CC=C2[C@@]3(C)[C@H](CC[C@]21C)[C@@]1(C)C=CC(=O)C(C)(C)[C@@H]1C[C@H]3OC(C)=O.
What is the InChIKey of [(5R,7R,8R,9R,10R,13S,17S)-17-[(2S,3R)-2-ethoxyoxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate?
The InChIKey is OKZOQPOTCCCWIA-JJQPMSDKSA-N. The full InChI is InChI=1S/C30H44O5/c1-8-33-26-19(13-16-34-26)20-9-10-21-28(20,5)14-11-22-29(6)15-12-24(32)27(3,4)23(29)17-25(30(21,22)7)35-18(2)31/h10,12,15,19-20,22-23,25-26H,8-9,11,13-14,16-17H2,1-7H3/t19-,20+,22-,23+,25-,26+,28+,29-,30+/m1/s1.
What are the key properties of [(5R,7R,8R,9R,10R,13S,17S)-17-[(2S,3R)-2-ethoxyoxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate?
[(5R,7R,8R,9R,10R,13S,17S)-17-[(2S,3R)-2-ethoxyoxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate has a molecular weight of 484.68 g/mol, XLogP of 5.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,7R,8R,9R,10R,13S,17S)-17-[(2S,3R)-2-ethoxyoxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate is sourced from PubChem (CID 163085934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).