(5S,8S,10S,13S,14S,16R,17S)-17-acetyl-1-hydroxy-10,13,16-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

C22H32O3 — CID 57320450

IUPAC(5S,8S,10S,13S,14S,16R,17S)-17-acetyl-1-hydroxy-10,13,16-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCC(=O)[C@H]1[C@H](C)C[C@H]2[C@@H]3CC[C@H]4CC(=O)CC(O)[C@]4(C)C3=CC[C@@]21C
InChIInChI=1S/C22H32O3/c1-12-9-18-16-6-5-14-10-15(24)11-19(25)22(14,4)17(16)7-8-21(18,3)20(12)13(2)23/h7,12,14,16,18-20,25H,5-6,8-11H2,1-4H3/t12-,14+,16-,18+,19?,20-,21+,22+/m1/s1
InChIKeyWCWDHMZYLJLTLU-ZYRBIRHDSA-N
MW344.50 g/mol
LogP3.94
Rot. Bonds1

About (5S,8S,10S,13S,14S,16R,17S)-17-acetyl-1-hydroxy-10,13,16-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

(5S,8S,10S,13S,14S,16R,17S)-17-acetyl-1-hydroxy-10,13,16-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 57320450) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is (5S,8S,10S,13S,14S,16R,17S)-17-acetyl-1-hydroxy-10,13,16-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(5S,8S,10S,13S,14S,16R,17S)-17-acetyl-1-hydroxy-10,13,16-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID57320450
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Name(5S,8S,10S,13S,14S,16R,17S)-17-acetyl-1-hydroxy-10,13,16-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCC(=O)[C@H]1[C@H](C)C[C@H]2[C@@H]3CC[C@H]4CC(=O)CC(O)[C@]4(C)C3=CC[C@@]21C
InChIInChI=1S/C22H32O3/c1-12-9-18-16-6-5-14-10-15(24)11-19(25)22(14,4)17(16)7-8-21(18,3)20(12)13(2)23/h7,12,14,16,18-20,25H,5-6,8-11H2,1-4H3/t12-,14+,16-,18+,19?,20-,21+,22+/m1/s1
InChIKeyWCWDHMZYLJLTLU-ZYRBIRHDSA-N
XLogP3.94
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5S,8S,10S,13S,14S,16R,17S)-17-acetyl-1-hydroxy-10,13,16-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,8S,10S,13S,14S,16R,17S)-17-acetyl-1-hydroxy-10,13,16-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (5S,8S,10S,13S,14S,16R,17S)-17-acetyl-1-hydroxy-10,13,16-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 57320450) is (5S,8S,10S,13S,14S,16R,17S)-17-acetyl-1-hydroxy-10,13,16-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (5S,8S,10S,13S,14S,16R,17S)-17-acetyl-1-hydroxy-10,13,16-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (5S,8S,10S,13S,14S,16R,17S)-17-acetyl-1-hydroxy-10,13,16-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is CC(=O)[C@H]1[C@H](C)C[C@H]2[C@@H]3CC[C@H]4CC(=O)CC(O)[C@]4(C)C3=CC[C@@]21C.
What is the InChIKey of (5S,8S,10S,13S,14S,16R,17S)-17-acetyl-1-hydroxy-10,13,16-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is WCWDHMZYLJLTLU-ZYRBIRHDSA-N. The full InChI is InChI=1S/C22H32O3/c1-12-9-18-16-6-5-14-10-15(24)11-19(25)22(14,4)17(16)7-8-21(18,3)20(12)13(2)23/h7,12,14,16,18-20,25H,5-6,8-11H2,1-4H3/t12-,14+,16-,18+,19?,20-,21+,22+/m1/s1.
What are the key properties of (5S,8S,10S,13S,14S,16R,17S)-17-acetyl-1-hydroxy-10,13,16-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
(5S,8S,10S,13S,14S,16R,17S)-17-acetyl-1-hydroxy-10,13,16-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 344.50 g/mol, XLogP of 3.94, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8S,10S,13S,14S,16R,17S)-17-acetyl-1-hydroxy-10,13,16-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 57320450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).