(8R,9S,10R,13S,14S,17S)-17-(methoxymethoxy)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

C21H32O3 — CID 13183934

IUPAC(8R,9S,10R,13S,14S,17S)-17-(methoxymethoxy)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCOCO[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H32O3/c1-20-10-8-15(22)12-14(20)4-5-16-17-6-7-19(24-13-23-3)21(17,2)11-9-18(16)20/h12,16-19H,4-11,13H2,1-3H3/t16-,17-,18-,19-,20-,21-/m0/s1
InChIKeyDQEDBYWBOBVTFT-PXQJOHHUSA-N
MW332.48 g/mol
LogP4.51
Rot. Bonds3

About (8R,9S,10R,13S,14S,17S)-17-(methoxymethoxy)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

(8R,9S,10R,13S,14S,17S)-17-(methoxymethoxy)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 13183934) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S,17S)-17-(methoxymethoxy)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S,17S)-17-(methoxymethoxy)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID13183934
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name(8R,9S,10R,13S,14S,17S)-17-(methoxymethoxy)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCOCO[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H32O3/c1-20-10-8-15(22)12-14(20)4-5-16-17-6-7-19(24-13-23-3)21(17,2)11-9-18(16)20/h12,16-19H,4-11,13H2,1-3H3/t16-,17-,18-,19-,20-,21-/m0/s1
InChIKeyDQEDBYWBOBVTFT-PXQJOHHUSA-N
XLogP4.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (8R,9S,10R,13S,14S,17S)-17-(methoxymethoxy)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S,17S)-17-(methoxymethoxy)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8R,9S,10R,13S,14S,17S)-17-(methoxymethoxy)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 13183934) is (8R,9S,10R,13S,14S,17S)-17-(methoxymethoxy)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8R,9S,10R,13S,14S,17S)-17-(methoxymethoxy)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8R,9S,10R,13S,14S,17S)-17-(methoxymethoxy)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is COCO[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (8R,9S,10R,13S,14S,17S)-17-(methoxymethoxy)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is DQEDBYWBOBVTFT-PXQJOHHUSA-N. The full InChI is InChI=1S/C21H32O3/c1-20-10-8-15(22)12-14(20)4-5-16-17-6-7-19(24-13-23-3)21(17,2)11-9-18(16)20/h12,16-19H,4-11,13H2,1-3H3/t16-,17-,18-,19-,20-,21-/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S,17S)-17-(methoxymethoxy)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
(8R,9S,10R,13S,14S,17S)-17-(methoxymethoxy)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 332.48 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S,17S)-17-(methoxymethoxy)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 13183934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).