(8S,10S,13S,14S,17S)-17-acetyl-4,11-dihydroxy-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

C21H28O4 — CID 154083095

IUPAC(8S,10S,13S,14S,17S)-17-acetyl-4,11-dihydroxy-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C(O)C(=O)CC[C@]4(C)C3=C(O)C[C@]12C
InChIInChI=1S/C21H28O4/c1-11(22)13-6-7-14-12-4-5-15-19(25)16(23)8-9-20(15,2)18(12)17(24)10-21(13,14)3/h12-14,24-25H,4-10H2,1-3H3/t12-,13+,14-,20-,21+/m0/s1
InChIKeyZNIFVRCDHYYMNN-QZOYHBKXSA-N
MW344.45 g/mol
LogP4.41
Rot. Bonds1

About (8S,10S,13S,14S,17S)-17-acetyl-4,11-dihydroxy-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

(8S,10S,13S,14S,17S)-17-acetyl-4,11-dihydroxy-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 154083095) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is (8S,10S,13S,14S,17S)-17-acetyl-4,11-dihydroxy-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,10S,13S,14S,17S)-17-acetyl-4,11-dihydroxy-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID154083095
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Name(8S,10S,13S,14S,17S)-17-acetyl-4,11-dihydroxy-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C(O)C(=O)CC[C@]4(C)C3=C(O)C[C@]12C
InChIInChI=1S/C21H28O4/c1-11(22)13-6-7-14-12-4-5-15-19(25)16(23)8-9-20(15,2)18(12)17(24)10-21(13,14)3/h12-14,24-25H,4-10H2,1-3H3/t12-,13+,14-,20-,21+/m0/s1
InChIKeyZNIFVRCDHYYMNN-QZOYHBKXSA-N
XLogP4.41
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (8S,10S,13S,14S,17S)-17-acetyl-4,11-dihydroxy-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,10S,13S,14S,17S)-17-acetyl-4,11-dihydroxy-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,10S,13S,14S,17S)-17-acetyl-4,11-dihydroxy-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (CID 154083095) is (8S,10S,13S,14S,17S)-17-acetyl-4,11-dihydroxy-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,10S,13S,14S,17S)-17-acetyl-4,11-dihydroxy-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,10S,13S,14S,17S)-17-acetyl-4,11-dihydroxy-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C(O)C(=O)CC[C@]4(C)C3=C(O)C[C@]12C.
What is the InChIKey of (8S,10S,13S,14S,17S)-17-acetyl-4,11-dihydroxy-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is ZNIFVRCDHYYMNN-QZOYHBKXSA-N. The full InChI is InChI=1S/C21H28O4/c1-11(22)13-6-7-14-12-4-5-15-19(25)16(23)8-9-20(15,2)18(12)17(24)10-21(13,14)3/h12-14,24-25H,4-10H2,1-3H3/t12-,13+,14-,20-,21+/m0/s1.
What are the key properties of (8S,10S,13S,14S,17S)-17-acetyl-4,11-dihydroxy-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
(8S,10S,13S,14S,17S)-17-acetyl-4,11-dihydroxy-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 344.45 g/mol, XLogP of 4.41, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,10S,13S,14S,17S)-17-acetyl-4,11-dihydroxy-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 154083095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).