[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,3,11-trioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

C23H28O7 — CID 90887761

IUPAC[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,3,11-trioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC(=O)[C@]4(C)[C@H]3C(=O)C[C@@]21C
InChIInChI=1S/C23H28O7/c1-12(24)30-11-19(28)23(29)7-6-16-15-5-4-13-8-14(25)9-18(27)22(13,3)20(15)17(26)10-21(16,23)2/h8,15-16,20,29H,4-7,9-11H2,1-3H3/t15-,16-,20+,21-,22+,23-/m0/s1
InChIKeyQLXLEQWGZPFTHW-OSDABKBUSA-N
MW416.47 g/mol
LogP1.74
Rot. Bonds3

About [2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,3,11-trioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,3,11-trioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (PubChem CID 90887761) has the molecular formula C23H28O7 and a molecular weight of 416.47 g/mol. Its IUPAC name is [2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,3,11-trioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,3,11-trioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
PubChem CID90887761
Molecular FormulaC23H28O7
Molecular Weight416.47 g/mol
Exact Mass416.18
IUPAC Name[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,3,11-trioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC(=O)[C@]4(C)[C@H]3C(=O)C[C@@]21C
InChIInChI=1S/C23H28O7/c1-12(24)30-11-19(28)23(29)7-6-16-15-5-4-13-8-14(25)9-18(27)22(13,3)20(15)17(26)10-21(16,23)2/h8,15-16,20,29H,4-7,9-11H2,1-3H3/t15-,16-,20+,21-,22+,23-/m0/s1
InChIKeyQLXLEQWGZPFTHW-OSDABKBUSA-N
XLogP1.74
TPSA114.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'steroid_A(2)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,3,11-trioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate with MolForge

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Related Compounds

[2-[(8R,9R,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 51397067
[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-aminobutanoate
CID 171573351
[2-[(8S,9R,10R,13R,14R,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 124896985
[2-[(4S,5R,8S,9S,10R,13R,14R,17S)-4-bromo-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 125029756
[2-[(4S,5R,8S,9R,10R,13R,14R,17S)-4-bromo-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 125029757
[2-(17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] undecanoate
CID 71439836
[2-[(6S,8S,9R,10R,13S,14R,17R)-17-hydroxy-6,10,13-trimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 125036076
[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 5-aminopentanoate
CID 171573312
[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-phenylpropanoate
CID 70424637
[2-[(5S,8S,9R,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 11875423
[2-[(10R,13S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] dihydrogen phosphate
CID 57252732
[2-[(6S,8S,9S,10R,13S,14S,17R)-1,6-dichloro-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 122129537

Frequently Asked Questions

What is the IUPAC name of [2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,3,11-trioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,3,11-trioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (CID 90887761) is [2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,3,11-trioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,3,11-trioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,3,11-trioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC(=O)[C@]4(C)[C@H]3C(=O)C[C@@]21C.
What is the InChIKey of [2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,3,11-trioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The InChIKey is QLXLEQWGZPFTHW-OSDABKBUSA-N. The full InChI is InChI=1S/C23H28O7/c1-12(24)30-11-19(28)23(29)7-6-16-15-5-4-13-8-14(25)9-18(27)22(13,3)20(15)17(26)10-21(16,23)2/h8,15-16,20,29H,4-7,9-11H2,1-3H3/t15-,16-,20+,21-,22+,23-/m0/s1.
What are the key properties of [2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,3,11-trioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,3,11-trioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate has a molecular weight of 416.47 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,3,11-trioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 90887761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).