(3R,5S,9S,10R,13S,14R,17S)-17-acetyl-3-hydroxy-5,10,13-trimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

C22H32O3 — CID 171347264

IUPAC(3R,5S,9S,10R,13S,14R,17S)-17-acetyl-3-hydroxy-5,10,13-trimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
SMILESCC(=O)[C@H]1CC[C@H]2C3=CC(=O)[C@@]4(C)C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C22H32O3/c1-13(23)16-5-6-17-15-11-19(25)22(4)12-14(24)7-10-21(22,3)18(15)8-9-20(16,17)2/h11,14,16-18,24H,5-10,12H2,1-4H3/t14-,16-,17+,18+,20-,21-,22-/m1/s1
InChIKeySFDLTPVAJIIMRO-MINJWGHFSA-N
MW344.50 g/mol
LogP4.08
Rot. Bonds1

About (3R,5S,9S,10R,13S,14R,17S)-17-acetyl-3-hydroxy-5,10,13-trimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

(3R,5S,9S,10R,13S,14R,17S)-17-acetyl-3-hydroxy-5,10,13-trimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one (PubChem CID 171347264) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is (3R,5S,9S,10R,13S,14R,17S)-17-acetyl-3-hydroxy-5,10,13-trimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one.

Molecular Properties

Compound Name(3R,5S,9S,10R,13S,14R,17S)-17-acetyl-3-hydroxy-5,10,13-trimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
PubChem CID171347264
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Name(3R,5S,9S,10R,13S,14R,17S)-17-acetyl-3-hydroxy-5,10,13-trimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
SMILESCC(=O)[C@H]1CC[C@H]2C3=CC(=O)[C@@]4(C)C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C22H32O3/c1-13(23)16-5-6-17-15-11-19(25)22(4)12-14(24)7-10-21(22,3)18(15)8-9-20(16,17)2/h11,14,16-18,24H,5-10,12H2,1-4H3/t14-,16-,17+,18+,20-,21-,22-/m1/s1
InChIKeySFDLTPVAJIIMRO-MINJWGHFSA-N
XLogP4.08
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 ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R,5S,9S,10R,13S,14R,17S)-17-acetyl-3-hydroxy-5,10,13-trimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5S,9S,10R,13S,14R,17S)-17-acetyl-3-hydroxy-5,10,13-trimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?
The IUPAC name of (3R,5S,9S,10R,13S,14R,17S)-17-acetyl-3-hydroxy-5,10,13-trimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one (CID 171347264) is (3R,5S,9S,10R,13S,14R,17S)-17-acetyl-3-hydroxy-5,10,13-trimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one.
What is the SMILES notation for (3R,5S,9S,10R,13S,14R,17S)-17-acetyl-3-hydroxy-5,10,13-trimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?
The canonical SMILES for (3R,5S,9S,10R,13S,14R,17S)-17-acetyl-3-hydroxy-5,10,13-trimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one is CC(=O)[C@H]1CC[C@H]2C3=CC(=O)[C@@]4(C)C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (3R,5S,9S,10R,13S,14R,17S)-17-acetyl-3-hydroxy-5,10,13-trimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?
The InChIKey is SFDLTPVAJIIMRO-MINJWGHFSA-N. The full InChI is InChI=1S/C22H32O3/c1-13(23)16-5-6-17-15-11-19(25)22(4)12-14(24)7-10-21(22,3)18(15)8-9-20(16,17)2/h11,14,16-18,24H,5-10,12H2,1-4H3/t14-,16-,17+,18+,20-,21-,22-/m1/s1.
What are the key properties of (3R,5S,9S,10R,13S,14R,17S)-17-acetyl-3-hydroxy-5,10,13-trimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?
(3R,5S,9S,10R,13S,14R,17S)-17-acetyl-3-hydroxy-5,10,13-trimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one has a molecular weight of 344.50 g/mol, XLogP of 4.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,9S,10R,13S,14R,17S)-17-acetyl-3-hydroxy-5,10,13-trimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one is sourced from PubChem (CID 171347264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).