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

C29H42O5 — CID 14845547

IUPAC[17-(5-methoxyoxolan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate
SMILESCOC1CC(C2CC=C3C2(C)CCC2C4(C)C=CC(=O)C(C)(C)C4CC(OC(C)=O)C32C)CO1
InChIInChI=1S/C29H42O5/c1-17(30)34-24-15-22-26(2,3)23(31)11-13-28(22,5)21-10-12-27(4)19(8-9-20(27)29(21,24)6)18-14-25(32-7)33-16-18/h9,11,13,18-19,21-22,24-25H,8,10,12,14-16H2,1-7H3
InChIKeyKLMZLZDZRFJUNS-UHFFFAOYSA-N
MW470.65 g/mol
LogP5.49
Rot. Bonds3

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

[17-(5-methoxyoxolan-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 14845547) has the molecular formula C29H42O5 and a molecular weight of 470.65 g/mol. Its IUPAC name is [17-(5-methoxyoxolan-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[17-(5-methoxyoxolan-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 CID14845547
Molecular FormulaC29H42O5
Molecular Weight470.65 g/mol
Exact Mass470.30
IUPAC Name[17-(5-methoxyoxolan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate
SMILESCOC1CC(C2CC=C3C2(C)CCC2C4(C)C=CC(=O)C(C)(C)C4CC(OC(C)=O)C32C)CO1
InChIInChI=1S/C29H42O5/c1-17(30)34-24-15-22-26(2,3)23(31)11-13-28(22,5)21-10-12-27(4)19(8-9-20(27)29(21,24)6)18-14-25(32-7)33-16-18/h9,11,13,18-19,21-22,24-25H,8,10,12,14-16H2,1-7H3
InChIKeyKLMZLZDZRFJUNS-UHFFFAOYSA-N
XLogP5.49
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.65
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [17-(5-methoxyoxolan-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 [17-(5-methoxyoxolan-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 [17-(5-methoxyoxolan-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 14845547) is [17-(5-methoxyoxolan-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 [17-(5-methoxyoxolan-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 [17-(5-methoxyoxolan-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 COC1CC(C2CC=C3C2(C)CCC2C4(C)C=CC(=O)C(C)(C)C4CC(OC(C)=O)C32C)CO1.
What is the InChIKey of [17-(5-methoxyoxolan-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 KLMZLZDZRFJUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42O5/c1-17(30)34-24-15-22-26(2,3)23(31)11-13-28(22,5)21-10-12-27(4)19(8-9-20(27)29(21,24)6)18-14-25(32-7)33-16-18/h9,11,13,18-19,21-22,24-25H,8,10,12,14-16H2,1-7H3.
What are the key properties of [17-(5-methoxyoxolan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate?
[17-(5-methoxyoxolan-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 470.65 g/mol, XLogP of 5.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [17-(5-methoxyoxolan-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 14845547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).