[(8R,9S,13S,14S,17S)-2-methoxy-13-methyl-3-(methylsulfanylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate

C23H32O4S — CID 70654736

About [(8R,9S,13S,14S,17S)-2-methoxy-13-methyl-3-(methylsulfanylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate

[(8R,9S,13S,14S,17S)-2-methoxy-13-methyl-3-(methylsulfanylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 70654736) has the molecular formula C23H32O4S and a molecular weight of 404.57 g/mol. Its IUPAC name is [(8R,9S,13S,14S,17S)-2-methoxy-13-methyl-3-(methylsulfanylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

• Compound Name: [(8R,9S,13S,14S,17S)-2-methoxy-13-methyl-3-(methylsulfanylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
• PubChem CID: 70654736
• Molecular Formula: C23H32O4S
• Molecular Weight: 404.57 g/mol
• Exact Mass: 404.20
• IUPAC Name: [(8R,9S,13S,14S,17S)-2-methoxy-13-methyl-3-(methylsulfanylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
• SMILES: COc1cc2c(cc1OCSC)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(C)=O)CC[C@@H]12
• InChI: InChI=1S/C23H32O4S/c1-14(24)27-22-8-7-19-17-6-5-15-11-21(26-13-28-4)20(25-3)12-18(15)16(17)9-10-23(19,22)2/h11-12,16-17,19,22H,5-10,13H2,1-4H3/t16-,17+,19-,22-,23-/m0/s1
• InChIKey: UIJUQCYQHDAVOY-JIAAILLZSA-N
• XLogP: 5.18
• TPSA: 44.76 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.57
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 [(8R,9S,13S,14S,17S)-2-methoxy-13-methyl-3-(methylsulfanylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?

The IUPAC name of [(8R,9S,13S,14S,17S)-2-methoxy-13-methyl-3-(methylsulfanylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate (CID 70654736) is [(8R,9S,13S,14S,17S)-2-methoxy-13-methyl-3-(methylsulfanylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate.

What is the SMILES notation for [(8R,9S,13S,14S,17S)-2-methoxy-13-methyl-3-(methylsulfanylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?

The canonical SMILES for [(8R,9S,13S,14S,17S)-2-methoxy-13-methyl-3-(methylsulfanylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate is COc1cc2c(cc1OCSC)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(C)=O)CC[C@@H]12.

What is the InChIKey of [(8R,9S,13S,14S,17S)-2-methoxy-13-methyl-3-(methylsulfanylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?

The InChIKey is UIJUQCYQHDAVOY-JIAAILLZSA-N. The full InChI is InChI=1S/C23H32O4S/c1-14(24)27-22-8-7-19-17-6-5-15-11-21(26-13-28-4)20(25-3)12-18(15)16(17)9-10-23(19,22)2/h11-12,16-17,19,22H,5-10,13H2,1-4H3/t16-,17+,19-,22-,23-/m0/s1.

What are the key properties of [(8R,9S,13S,14S,17S)-2-methoxy-13-methyl-3-(methylsulfanylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?

[(8R,9S,13S,14S,17S)-2-methoxy-13-methyl-3-(methylsulfanylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 404.57 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(8R,9S,13S,14S,17S)-2-methoxy-13-methyl-3-(methylsulfanylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 70654736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).