[(5R,7R,8R,9R,10R,13S,17S)-17-[(3R)-5-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 101153494

IUPAC[(5R,7R,8R,9R,10R,13S,17S)-17-[(3R)-5-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
SMILESCCOC1C[C@H]([C@@H]2CC=C3[C@@]4(C)[C@H](CC[C@]32C)[C@@]2(C)C=CC(=O)C(C)(C)[C@@H]2C[C@H]4OC(C)=O)CO1
InChIInChI=1S/C30H44O5/c1-8-33-26-15-19(17-34-26)20-9-10-21-28(20,5)13-11-22-29(6)14-12-24(32)27(3,4)23(29)16-25(30(21,22)7)35-18(2)31/h10,12,14,19-20,22-23,25-26H,8-9,11,13,15-17H2,1-7H3/t19-,20-,22+,23-,25+,26?,28-,29+,30-/m0/s1
InChIKeyZGOHEGMGXBWLLE-JBNJXPMMSA-N
MW484.68 g/mol
LogP5.88
Rot. Bonds4

About [(5R,7R,8R,9R,10R,13S,17S)-17-[(3R)-5-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-[(3R)-5-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 101153494) 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-[(3R)-5-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-[(3R)-5-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 CID101153494
Molecular FormulaC30H44O5
Molecular Weight484.68 g/mol
Exact Mass484.32
IUPAC Name[(5R,7R,8R,9R,10R,13S,17S)-17-[(3R)-5-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
SMILESCCOC1C[C@H]([C@@H]2CC=C3[C@@]4(C)[C@H](CC[C@]32C)[C@@]2(C)C=CC(=O)C(C)(C)[C@@H]2C[C@H]4OC(C)=O)CO1
InChIInChI=1S/C30H44O5/c1-8-33-26-15-19(17-34-26)20-9-10-21-28(20,5)13-11-22-29(6)14-12-24(32)27(3,4)23(29)16-25(30(21,22)7)35-18(2)31/h10,12,14,19-20,22-23,25-26H,8-9,11,13,15-17H2,1-7H3/t19-,20-,22+,23-,25+,26?,28-,29+,30-/m0/s1
InChIKeyZGOHEGMGXBWLLE-JBNJXPMMSA-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-[(3R)-5-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-[(3R)-5-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-[(3R)-5-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 101153494) is [(5R,7R,8R,9R,10R,13S,17S)-17-[(3R)-5-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-[(3R)-5-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-[(3R)-5-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 CCOC1C[C@H]([C@@H]2CC=C3[C@@]4(C)[C@H](CC[C@]32C)[C@@]2(C)C=CC(=O)C(C)(C)[C@@H]2C[C@H]4OC(C)=O)CO1.
What is the InChIKey of [(5R,7R,8R,9R,10R,13S,17S)-17-[(3R)-5-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 ZGOHEGMGXBWLLE-JBNJXPMMSA-N. The full InChI is InChI=1S/C30H44O5/c1-8-33-26-15-19(17-34-26)20-9-10-21-28(20,5)13-11-22-29(6)14-12-24(32)27(3,4)23(29)16-25(30(21,22)7)35-18(2)31/h10,12,14,19-20,22-23,25-26H,8-9,11,13,15-17H2,1-7H3/t19-,20-,22+,23-,25+,26?,28-,29+,30-/m0/s1.
What are the key properties of [(5R,7R,8R,9R,10R,13S,17S)-17-[(3R)-5-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-[(3R)-5-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-[(3R)-5-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 101153494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).