(8R,9S,10S,13S,14S,17S)-17-(methoxymethoxy)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

C21H34O2 — CID 134840723

About (8R,9S,10S,13S,14S,17S)-17-(methoxymethoxy)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

(8R,9S,10S,13S,14S,17S)-17-(methoxymethoxy)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 134840723) has the molecular formula C21H34O2 and a molecular weight of 318.50 g/mol. Its IUPAC name is (8R,9S,10S,13S,14S,17S)-17-(methoxymethoxy)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

• Compound Name: (8R,9S,10S,13S,14S,17S)-17-(methoxymethoxy)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
• PubChem CID: 134840723
• Molecular Formula: C21H34O2
• Molecular Weight: 318.50 g/mol
• Exact Mass: 318.26
• IUPAC Name: (8R,9S,10S,13S,14S,17S)-17-(methoxymethoxy)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
• SMILES: COCO[C@H]1CC[C@H]2[C@@H]3CCC4C=CCC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C21H34O2/c1-20-12-5-4-6-15(20)7-8-16-17-9-10-19(23-14-22-3)21(17,2)13-11-18(16)20/h4,6,15-19H,5,7-14H2,1-3H3/t15?,16-,17-,18-,19-,20-,21-/m0/s1
• InChIKey: DUUGDYHVFSEPSZ-HXZOEFROSA-N
• XLogP: 5.18
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	318.50
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10S,13S,14S,17S)-17-(methoxymethoxy)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

The IUPAC name of (8R,9S,10S,13S,14S,17S)-17-(methoxymethoxy)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (CID 134840723) is (8R,9S,10S,13S,14S,17S)-17-(methoxymethoxy)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

What is the SMILES notation for (8R,9S,10S,13S,14S,17S)-17-(methoxymethoxy)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

The canonical SMILES for (8R,9S,10S,13S,14S,17S)-17-(methoxymethoxy)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is COCO[C@H]1CC[C@H]2[C@@H]3CCC4C=CCC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (8R,9S,10S,13S,14S,17S)-17-(methoxymethoxy)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

The InChIKey is DUUGDYHVFSEPSZ-HXZOEFROSA-N. The full InChI is InChI=1S/C21H34O2/c1-20-12-5-4-6-15(20)7-8-16-17-9-10-19(23-14-22-3)21(17,2)13-11-18(16)20/h4,6,15-19H,5,7-14H2,1-3H3/t15?,16-,17-,18-,19-,20-,21-/m0/s1.

What are the key properties of (8R,9S,10S,13S,14S,17S)-17-(methoxymethoxy)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

(8R,9S,10S,13S,14S,17S)-17-(methoxymethoxy)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 318.50 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9S,10S,13S,14S,17S)-17-(methoxymethoxy)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 134840723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).