(8R,9S,10S,13S,14S)-10-(hydroxymethyl)-13-methylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,3'-dithiolane]-17-one

C21H30O2S2 — CID 88792862

About (8R,9S,10S,13S,14S)-10-(hydroxymethyl)-13-methylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,3'-dithiolane]-17-one

(8R,9S,10S,13S,14S)-10-(hydroxymethyl)-13-methylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,3'-dithiolane]-17-one (PubChem CID 88792862) has the molecular formula C21H30O2S2 and a molecular weight of 378.60 g/mol. Its IUPAC name is (8R,9S,10S,13S,14S)-10-(hydroxymethyl)-13-methylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,3'-dithiolane]-17-one.

Molecular Properties

• Compound Name: (8R,9S,10S,13S,14S)-10-(hydroxymethyl)-13-methylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,3'-dithiolane]-17-one
• PubChem CID: 88792862
• Molecular Formula: C21H30O2S2
• Molecular Weight: 378.60 g/mol
• Exact Mass: 378.17
• IUPAC Name: (8R,9S,10S,13S,14S)-10-(hydroxymethyl)-13-methylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,3'-dithiolane]-17-one
• SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC5(CCSS5)CC[C@@]43CO)[C@@H]1CCC2=O
• InChI: InChI=1S/C21H30O2S2/c1-19-7-6-17-15(16(19)4-5-18(19)23)3-2-14-12-20(10-11-24-25-20)8-9-21(14,17)13-22/h12,15-17,22H,2-11,13H2,1H3/t15-,16-,17-,19-,20?,21+/m0/s1
• InChIKey: FKJOQURMIAQQSU-ZYZNDRNLSA-N
• XLogP: 5.01
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	378.60
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10S,13S,14S)-10-(hydroxymethyl)-13-methylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,3'-dithiolane]-17-one?

The IUPAC name of (8R,9S,10S,13S,14S)-10-(hydroxymethyl)-13-methylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,3'-dithiolane]-17-one (CID 88792862) is (8R,9S,10S,13S,14S)-10-(hydroxymethyl)-13-methylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,3'-dithiolane]-17-one.

What is the SMILES notation for (8R,9S,10S,13S,14S)-10-(hydroxymethyl)-13-methylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,3'-dithiolane]-17-one?

The canonical SMILES for (8R,9S,10S,13S,14S)-10-(hydroxymethyl)-13-methylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,3'-dithiolane]-17-one is C[C@]12CC[C@H]3[C@@H](CCC4=CC5(CCSS5)CC[C@@]43CO)[C@@H]1CCC2=O.

What is the InChIKey of (8R,9S,10S,13S,14S)-10-(hydroxymethyl)-13-methylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,3'-dithiolane]-17-one?

The InChIKey is FKJOQURMIAQQSU-ZYZNDRNLSA-N. The full InChI is InChI=1S/C21H30O2S2/c1-19-7-6-17-15(16(19)4-5-18(19)23)3-2-14-12-20(10-11-24-25-20)8-9-21(14,17)13-22/h12,15-17,22H,2-11,13H2,1H3/t15-,16-,17-,19-,20?,21+/m0/s1.

What are the key properties of (8R,9S,10S,13S,14S)-10-(hydroxymethyl)-13-methylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,3'-dithiolane]-17-one?

(8R,9S,10S,13S,14S)-10-(hydroxymethyl)-13-methylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,3'-dithiolane]-17-one has a molecular weight of 378.60 g/mol, XLogP of 5.01, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9S,10S,13S,14S)-10-(hydroxymethyl)-13-methylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,3'-dithiolane]-17-one is sourced from PubChem (CID 88792862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).