(8R,9R,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7,17-trithiol

C19H30S3 — CID 87689699

About (8R,9R,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7,17-trithiol

(8R,9R,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7,17-trithiol (PubChem CID 87689699) has the molecular formula C19H30S3 and a molecular weight of 354.65 g/mol. Its IUPAC name is (8R,9R,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7,17-trithiol.

Molecular Properties

• Compound Name: (8R,9R,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7,17-trithiol
• PubChem CID: 87689699
• Molecular Formula: C19H30S3
• Molecular Weight: 354.65 g/mol
• Exact Mass: 354.15
• IUPAC Name: (8R,9R,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7,17-trithiol
• SMILES: C[C@]12CCC(S)CC1=CC(S)[C@@H]1[C@H]2CC[C@]2(C)C(S)CC[C@@H]12
• InChI: InChI=1S/C19H30S3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h10,12-17,20-22H,3-9H2,1-2H3/t12?,13-,14+,15?,16?,17-,18-,19-/m0/s1
• InChIKey: LNJPRFSFMHBZOE-HVVBNRJFSA-N
• XLogP: 5.45
• TPSA: 0.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	354.65
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7,17-trithiol?

The IUPAC name of (8R,9R,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7,17-trithiol (CID 87689699) is (8R,9R,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7,17-trithiol.

What is the SMILES notation for (8R,9R,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7,17-trithiol?

The canonical SMILES for (8R,9R,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7,17-trithiol is C[C@]12CCC(S)CC1=CC(S)[C@@H]1[C@H]2CC[C@]2(C)C(S)CC[C@@H]12.

What is the InChIKey of (8R,9R,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7,17-trithiol?

The InChIKey is LNJPRFSFMHBZOE-HVVBNRJFSA-N. The full InChI is InChI=1S/C19H30S3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h10,12-17,20-22H,3-9H2,1-2H3/t12?,13-,14+,15?,16?,17-,18-,19-/m0/s1.

What are the key properties of (8R,9R,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7,17-trithiol?

(8R,9R,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7,17-trithiol has a molecular weight of 354.65 g/mol, XLogP of 5.45, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9R,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7,17-trithiol is sourced from PubChem (CID 87689699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).