[2-oxo-2-[(10R,13S)-6,10,13-trimethyl-3-oxo-4,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate

C24H28O4 — CID 90699582

IUPAC[2-oxo-2-[(10R,13S)-6,10,13-trimethyl-3-oxo-4,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate
SMILESCC(=O)OCC(=O)C1=CCC2C3CC(C)=C4CC(=O)C=C[C@]4(C)C3=CC[C@]12C
InChIInChI=1S/C24H28O4/c1-14-11-17-18-5-6-20(22(27)13-28-15(2)25)23(18,3)10-8-19(17)24(4)9-7-16(26)12-21(14)24/h6-9,17-18H,5,10-13H2,1-4H3/t17?,18?,23-,24+/m0/s1
InChIKeyAOXLNZUTWVPOLD-QCAUPAFHSA-N
MW380.48 g/mol
LogP4.27
Rot. Bonds3

About [2-oxo-2-[(10R,13S)-6,10,13-trimethyl-3-oxo-4,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate

[2-oxo-2-[(10R,13S)-6,10,13-trimethyl-3-oxo-4,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate (PubChem CID 90699582) has the molecular formula C24H28O4 and a molecular weight of 380.48 g/mol. Its IUPAC name is [2-oxo-2-[(10R,13S)-6,10,13-trimethyl-3-oxo-4,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate.

Molecular Properties

Compound Name[2-oxo-2-[(10R,13S)-6,10,13-trimethyl-3-oxo-4,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate
PubChem CID90699582
Molecular FormulaC24H28O4
Molecular Weight380.48 g/mol
Exact Mass380.20
IUPAC Name[2-oxo-2-[(10R,13S)-6,10,13-trimethyl-3-oxo-4,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate
SMILESCC(=O)OCC(=O)C1=CCC2C3CC(C)=C4CC(=O)C=C[C@]4(C)C3=CC[C@]12C
InChIInChI=1S/C24H28O4/c1-14-11-17-18-5-6-20(22(27)13-28-15(2)25)23(18,3)10-8-19(17)24(4)9-7-16(26)12-21(14)24/h6-9,17-18H,5,10-13H2,1-4H3/t17?,18?,23-,24+/m0/s1
InChIKeyAOXLNZUTWVPOLD-QCAUPAFHSA-N
XLogP4.27
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(10R,13S)-6,10,13-trimethyl-3-oxo-4,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate?
The IUPAC name of [2-oxo-2-[(10R,13S)-6,10,13-trimethyl-3-oxo-4,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate (CID 90699582) is [2-oxo-2-[(10R,13S)-6,10,13-trimethyl-3-oxo-4,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate.
What is the SMILES notation for [2-oxo-2-[(10R,13S)-6,10,13-trimethyl-3-oxo-4,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate?
The canonical SMILES for [2-oxo-2-[(10R,13S)-6,10,13-trimethyl-3-oxo-4,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate is CC(=O)OCC(=O)C1=CCC2C3CC(C)=C4CC(=O)C=C[C@]4(C)C3=CC[C@]12C.
What is the InChIKey of [2-oxo-2-[(10R,13S)-6,10,13-trimethyl-3-oxo-4,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate?
The InChIKey is AOXLNZUTWVPOLD-QCAUPAFHSA-N. The full InChI is InChI=1S/C24H28O4/c1-14-11-17-18-5-6-20(22(27)13-28-15(2)25)23(18,3)10-8-19(17)24(4)9-7-16(26)12-21(14)24/h6-9,17-18H,5,10-13H2,1-4H3/t17?,18?,23-,24+/m0/s1.
What are the key properties of [2-oxo-2-[(10R,13S)-6,10,13-trimethyl-3-oxo-4,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate?
[2-oxo-2-[(10R,13S)-6,10,13-trimethyl-3-oxo-4,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate has a molecular weight of 380.48 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(10R,13S)-6,10,13-trimethyl-3-oxo-4,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate is sourced from PubChem (CID 90699582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).