(13'S)-2'-ethylsulfanyl-3'-(methoxymethoxy)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]

C24H34O4S — CID 59676572

About (13'S)-2'-ethylsulfanyl-3'-(methoxymethoxy)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]

(13'S)-2'-ethylsulfanyl-3'-(methoxymethoxy)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene] (PubChem CID 59676572) has the molecular formula C24H34O4S and a molecular weight of 418.60 g/mol. Its IUPAC name is (13'S)-2'-ethylsulfanyl-3'-(methoxymethoxy)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene].

Molecular Properties

• Compound Name: (13'S)-2'-ethylsulfanyl-3'-(methoxymethoxy)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]
• PubChem CID: 59676572
• Molecular Formula: C24H34O4S
• Molecular Weight: 418.60 g/mol
• Exact Mass: 418.22
• IUPAC Name: (13'S)-2'-ethylsulfanyl-3'-(methoxymethoxy)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]
• SMILES: CCSc1cc2c(cc1OCOC)CCC1C2CC[C@@]2(C)C1CCC21OCCO1
• InChI: InChI=1S/C24H34O4S/c1-4-29-22-14-19-16(13-21(22)26-15-25-3)5-6-18-17(19)7-9-23(2)20(18)8-10-24(23)27-11-12-28-24/h13-14,17-18,20H,4-12,15H2,1-3H3/t17?,18?,20?,23-/m0/s1
• InChIKey: QUNXOYQHMURGPX-PSSUFBQTSA-N
• XLogP: 5.38
• TPSA: 36.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.60
LogP ≤ 5	5.38
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 (13'S)-2'-ethylsulfanyl-3'-(methoxymethoxy)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]?

The IUPAC name of (13'S)-2'-ethylsulfanyl-3'-(methoxymethoxy)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene] (CID 59676572) is (13'S)-2'-ethylsulfanyl-3'-(methoxymethoxy)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene].

What is the SMILES notation for (13'S)-2'-ethylsulfanyl-3'-(methoxymethoxy)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]?

The canonical SMILES for (13'S)-2'-ethylsulfanyl-3'-(methoxymethoxy)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene] is CCSc1cc2c(cc1OCOC)CCC1C2CC[C@@]2(C)C1CCC21OCCO1.

What is the InChIKey of (13'S)-2'-ethylsulfanyl-3'-(methoxymethoxy)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]?

The InChIKey is QUNXOYQHMURGPX-PSSUFBQTSA-N. The full InChI is InChI=1S/C24H34O4S/c1-4-29-22-14-19-16(13-21(22)26-15-25-3)5-6-18-17(19)7-9-23(2)20(18)8-10-24(23)27-11-12-28-24/h13-14,17-18,20H,4-12,15H2,1-3H3/t17?,18?,20?,23-/m0/s1.

What are the key properties of (13'S)-2'-ethylsulfanyl-3'-(methoxymethoxy)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]?

(13'S)-2'-ethylsulfanyl-3'-(methoxymethoxy)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene] has a molecular weight of 418.60 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (13'S)-2'-ethylsulfanyl-3'-(methoxymethoxy)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene] is sourced from PubChem (CID 59676572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).