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

C23H34O5 — CID 24978609

IUPAC[(2S,3S,5S,8R,9S,10S,13S,14S)-2-acetyloxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@@]2(C)C[C@@H]1OC(C)=O
InChIInChI=1S/C23H34O5/c1-13(24)27-19-11-15-5-6-16-17-7-8-21(26)22(17,3)10-9-18(16)23(15,4)12-20(19)28-14(2)25/h15-20H,5-12H2,1-4H3/t15-,16-,17-,18-,19-,20-,22-,23-/m0/s1
InChIKeyDHQLCWJHDQWZLR-UZBJCSTBSA-N
MW390.52 g/mol
LogP4.07
Rot. Bonds2

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

[(2S,3S,5S,8R,9S,10S,13S,14S)-2-acetyloxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 24978609) has the molecular formula C23H34O5 and a molecular weight of 390.52 g/mol. Its IUPAC name is [(2S,3S,5S,8R,9S,10S,13S,14S)-2-acetyloxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,5S,8R,9S,10S,13S,14S)-2-acetyloxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
PubChem CID24978609
Molecular FormulaC23H34O5
Molecular Weight390.52 g/mol
Exact Mass390.24
IUPAC Name[(2S,3S,5S,8R,9S,10S,13S,14S)-2-acetyloxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@@]2(C)C[C@@H]1OC(C)=O
InChIInChI=1S/C23H34O5/c1-13(24)27-19-11-15-5-6-16-17-7-8-21(26)22(17,3)10-9-18(16)23(15,4)12-20(19)28-14(2)25/h15-20H,5-12H2,1-4H3/t15-,16-,17-,18-,19-,20-,22-,23-/m0/s1
InChIKeyDHQLCWJHDQWZLR-UZBJCSTBSA-N
XLogP4.07
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5S,8R,9S,10S,13S,14S)-2-acetyloxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(2S,3S,5S,8R,9S,10S,13S,14S)-2-acetyloxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 24978609) is [(2S,3S,5S,8R,9S,10S,13S,14S)-2-acetyloxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(2S,3S,5S,8R,9S,10S,13S,14S)-2-acetyloxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(2S,3S,5S,8R,9S,10S,13S,14S)-2-acetyloxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@@]2(C)C[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,5S,8R,9S,10S,13S,14S)-2-acetyloxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is DHQLCWJHDQWZLR-UZBJCSTBSA-N. The full InChI is InChI=1S/C23H34O5/c1-13(24)27-19-11-15-5-6-16-17-7-8-21(26)22(17,3)10-9-18(16)23(15,4)12-20(19)28-14(2)25/h15-20H,5-12H2,1-4H3/t15-,16-,17-,18-,19-,20-,22-,23-/m0/s1.
What are the key properties of [(2S,3S,5S,8R,9S,10S,13S,14S)-2-acetyloxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
[(2S,3S,5S,8R,9S,10S,13S,14S)-2-acetyloxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 390.52 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5S,8R,9S,10S,13S,14S)-2-acetyloxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 24978609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).