[3-[(8S,9R,10S,13S,14S)-1-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl]-3-oxopropyl] acetate

C24H36O5 — CID 57269250

IUPAC[3-[(8S,9R,10S,13S,14S)-1-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl]-3-oxopropyl] acetate
SMILESCC(=O)OCCC(=O)C1C(=O)CC2CC[C@@H]3[C@@H](CC[C@]4(C)CCC[C@@H]34)[C@@]2(C)C1O
InChIInChI=1S/C24H36O5/c1-14(25)29-12-9-19(26)21-20(27)13-15-6-7-16-17-5-4-10-23(17,2)11-8-18(16)24(15,3)22(21)28/h15-18,21-22,28H,4-13H2,1-3H3/t15?,16-,17-,18+,21?,22?,23-,24-/m0/s1
InChIKeyGAGRYWXCMHJCHG-COFHVWAASA-N
MW404.55 g/mol
LogP3.71
Rot. Bonds4

About [3-[(8S,9R,10S,13S,14S)-1-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl]-3-oxopropyl] acetate

[3-[(8S,9R,10S,13S,14S)-1-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl]-3-oxopropyl] acetate (PubChem CID 57269250) has the molecular formula C24H36O5 and a molecular weight of 404.55 g/mol. Its IUPAC name is [3-[(8S,9R,10S,13S,14S)-1-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl]-3-oxopropyl] acetate.

Molecular Properties

Compound Name[3-[(8S,9R,10S,13S,14S)-1-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl]-3-oxopropyl] acetate
PubChem CID57269250
Molecular FormulaC24H36O5
Molecular Weight404.55 g/mol
Exact Mass404.26
IUPAC Name[3-[(8S,9R,10S,13S,14S)-1-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl]-3-oxopropyl] acetate
SMILESCC(=O)OCCC(=O)C1C(=O)CC2CC[C@@H]3[C@@H](CC[C@]4(C)CCC[C@@H]34)[C@@]2(C)C1O
InChIInChI=1S/C24H36O5/c1-14(25)29-12-9-19(26)21-20(27)13-15-6-7-16-17-5-4-10-23(17,2)11-8-18(16)24(15,3)22(21)28/h15-18,21-22,28H,4-13H2,1-3H3/t15?,16-,17-,18+,21?,22?,23-,24-/m0/s1
InChIKeyGAGRYWXCMHJCHG-COFHVWAASA-N
XLogP3.71
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3-[(8S,9R,10S,13S,14S)-1-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl]-3-oxopropyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[(8S,9R,10S,13S,14S)-1-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl]-3-oxopropyl] acetate?
The IUPAC name of [3-[(8S,9R,10S,13S,14S)-1-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl]-3-oxopropyl] acetate (CID 57269250) is [3-[(8S,9R,10S,13S,14S)-1-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl]-3-oxopropyl] acetate.
What is the SMILES notation for [3-[(8S,9R,10S,13S,14S)-1-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl]-3-oxopropyl] acetate?
The canonical SMILES for [3-[(8S,9R,10S,13S,14S)-1-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl]-3-oxopropyl] acetate is CC(=O)OCCC(=O)C1C(=O)CC2CC[C@@H]3[C@@H](CC[C@]4(C)CCC[C@@H]34)[C@@]2(C)C1O.
What is the InChIKey of [3-[(8S,9R,10S,13S,14S)-1-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl]-3-oxopropyl] acetate?
The InChIKey is GAGRYWXCMHJCHG-COFHVWAASA-N. The full InChI is InChI=1S/C24H36O5/c1-14(25)29-12-9-19(26)21-20(27)13-15-6-7-16-17-5-4-10-23(17,2)11-8-18(16)24(15,3)22(21)28/h15-18,21-22,28H,4-13H2,1-3H3/t15?,16-,17-,18+,21?,22?,23-,24-/m0/s1.
What are the key properties of [3-[(8S,9R,10S,13S,14S)-1-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl]-3-oxopropyl] acetate?
[3-[(8S,9R,10S,13S,14S)-1-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl]-3-oxopropyl] acetate has a molecular weight of 404.55 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(8S,9R,10S,13S,14S)-1-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl]-3-oxopropyl] acetate is sourced from PubChem (CID 57269250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).