(13S)-3-(methoxymethoxy)-13-methyl-2-methylsulfanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene

C21H30O2S — CID 59676564

About (13S)-3-(methoxymethoxy)-13-methyl-2-methylsulfanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene

(13S)-3-(methoxymethoxy)-13-methyl-2-methylsulfanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene (PubChem CID 59676564) has the molecular formula C21H30O2S and a molecular weight of 346.54 g/mol. Its IUPAC name is (13S)-3-(methoxymethoxy)-13-methyl-2-methylsulfanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene.

Molecular Properties

• Compound Name: (13S)-3-(methoxymethoxy)-13-methyl-2-methylsulfanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
• PubChem CID: 59676564
• Molecular Formula: C21H30O2S
• Molecular Weight: 346.54 g/mol
• Exact Mass: 346.20
• IUPAC Name: (13S)-3-(methoxymethoxy)-13-methyl-2-methylsulfanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
• SMILES: COCOc1cc2c(cc1SC)C1CC[C@]3(C)CCCC3C1CC2
• InChI: InChI=1S/C21H30O2S/c1-21-9-4-5-18(21)16-7-6-14-11-19(23-13-22-2)20(24-3)12-17(14)15(16)8-10-21/h11-12,15-16,18H,4-10,13H2,1-3H3/t15?,16?,18?,21-/m0/s1
• InChIKey: FDXFVLZGMWTDDP-MGGPMZQCSA-N
• XLogP: 5.64
• TPSA: 18.46 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	346.54
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (13S)-3-(methoxymethoxy)-13-methyl-2-methylsulfanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?

The IUPAC name of (13S)-3-(methoxymethoxy)-13-methyl-2-methylsulfanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene (CID 59676564) is (13S)-3-(methoxymethoxy)-13-methyl-2-methylsulfanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene.

What is the SMILES notation for (13S)-3-(methoxymethoxy)-13-methyl-2-methylsulfanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?

The canonical SMILES for (13S)-3-(methoxymethoxy)-13-methyl-2-methylsulfanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene is COCOc1cc2c(cc1SC)C1CC[C@]3(C)CCCC3C1CC2.

What is the InChIKey of (13S)-3-(methoxymethoxy)-13-methyl-2-methylsulfanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?

The InChIKey is FDXFVLZGMWTDDP-MGGPMZQCSA-N. The full InChI is InChI=1S/C21H30O2S/c1-21-9-4-5-18(21)16-7-6-14-11-19(23-13-22-2)20(24-3)12-17(14)15(16)8-10-21/h11-12,15-16,18H,4-10,13H2,1-3H3/t15?,16?,18?,21-/m0/s1.

What are the key properties of (13S)-3-(methoxymethoxy)-13-methyl-2-methylsulfanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?

(13S)-3-(methoxymethoxy)-13-methyl-2-methylsulfanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene has a molecular weight of 346.54 g/mol, XLogP of 5.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (13S)-3-(methoxymethoxy)-13-methyl-2-methylsulfanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 59676564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).