(3S,10R,13S)-10,13-dimethyl-3-(methylperoxymethoxy)-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7,17-dione

C21H30O5 — CID 88956173

About (3S,10R,13S)-10,13-dimethyl-3-(methylperoxymethoxy)-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7,17-dione

(3S,10R,13S)-10,13-dimethyl-3-(methylperoxymethoxy)-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7,17-dione (PubChem CID 88956173) has the molecular formula C21H30O5 and a molecular weight of 362.47 g/mol. Its IUPAC name is (3S,10R,13S)-10,13-dimethyl-3-(methylperoxymethoxy)-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7,17-dione.

Molecular Properties

• Compound Name: (3S,10R,13S)-10,13-dimethyl-3-(methylperoxymethoxy)-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
• PubChem CID: 88956173
• Molecular Formula: C21H30O5
• Molecular Weight: 362.47 g/mol
• Exact Mass: 362.21
• IUPAC Name: (3S,10R,13S)-10,13-dimethyl-3-(methylperoxymethoxy)-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
• SMILES: COOCO[C@H]1CC[C@@]2(C)C(=CC(=O)C3C2CC[C@]2(C)C(=O)CCC32)C1
• InChI: InChI=1S/C21H30O5/c1-20-8-6-14(25-12-26-24-3)10-13(20)11-17(22)19-15-4-5-18(23)21(15,2)9-7-16(19)20/h11,14-16,19H,4-10,12H2,1-3H3/t14-,15?,16?,19?,20-,21-/m0/s1
• InChIKey: VGTVAYKBASIKER-VQKSLMCFSA-N
• XLogP: 3.62
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	362.47
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,10R,13S)-10,13-dimethyl-3-(methylperoxymethoxy)-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7,17-dione?

The IUPAC name of (3S,10R,13S)-10,13-dimethyl-3-(methylperoxymethoxy)-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7,17-dione (CID 88956173) is (3S,10R,13S)-10,13-dimethyl-3-(methylperoxymethoxy)-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7,17-dione.

What is the SMILES notation for (3S,10R,13S)-10,13-dimethyl-3-(methylperoxymethoxy)-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7,17-dione?

The canonical SMILES for (3S,10R,13S)-10,13-dimethyl-3-(methylperoxymethoxy)-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7,17-dione is COOCO[C@H]1CC[C@@]2(C)C(=CC(=O)C3C2CC[C@]2(C)C(=O)CCC32)C1.

What is the InChIKey of (3S,10R,13S)-10,13-dimethyl-3-(methylperoxymethoxy)-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7,17-dione?

The InChIKey is VGTVAYKBASIKER-VQKSLMCFSA-N. The full InChI is InChI=1S/C21H30O5/c1-20-8-6-14(25-12-26-24-3)10-13(20)11-17(22)19-15-4-5-18(23)21(15,2)9-7-16(19)20/h11,14-16,19H,4-10,12H2,1-3H3/t14-,15?,16?,19?,20-,21-/m0/s1.

What are the key properties of (3S,10R,13S)-10,13-dimethyl-3-(methylperoxymethoxy)-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7,17-dione?

(3S,10R,13S)-10,13-dimethyl-3-(methylperoxymethoxy)-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7,17-dione has a molecular weight of 362.47 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,10R,13S)-10,13-dimethyl-3-(methylperoxymethoxy)-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7,17-dione is sourced from PubChem (CID 88956173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).