(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2',2'-dioxospiro[2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1,4'-oxadithietane]-3-ol

C27H44O4S2 — CID 142053802

About (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2',2'-dioxospiro[2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1,4'-oxadithietane]-3-ol

(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2',2'-dioxospiro[2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1,4'-oxadithietane]-3-ol (PubChem CID 142053802) has the molecular formula C27H44O4S2 and a molecular weight of 496.78 g/mol. Its IUPAC name is (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2',2'-dioxospiro[2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1,4'-oxadithietane]-3-ol.

Molecular Properties

• Compound Name: (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2',2'-dioxospiro[2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1,4'-oxadithietane]-3-ol
• PubChem CID: 142053802
• Molecular Formula: C27H44O4S2
• Molecular Weight: 496.78 g/mol
• Exact Mass: 496.27
• IUPAC Name: (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2',2'-dioxospiro[2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1,4'-oxadithietane]-3-ol
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](O)CC5(OS(=O)(=O)S5)[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C27H44O4S2/c1-17(2)7-6-8-18(3)22-11-12-23-21-10-9-19-15-20(28)16-27(31-33(29,30)32-27)26(19,5)24(21)13-14-25(22,23)4/h9,17-18,20-24,28H,6-8,10-16H2,1-5H3/t18-,20+,21+,22-,23+,24+,25-,26+,27?/m1/s1
• InChIKey: ZNVLQVYYLJJMIP-VOWXPDBQSA-N
• XLogP: 6.70
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.78
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2',2'-dioxospiro[2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1,4'-oxadithietane]-3-ol?

The IUPAC name of (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2',2'-dioxospiro[2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1,4'-oxadithietane]-3-ol (CID 142053802) is (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2',2'-dioxospiro[2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1,4'-oxadithietane]-3-ol.

What is the SMILES notation for (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2',2'-dioxospiro[2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1,4'-oxadithietane]-3-ol?

The canonical SMILES for (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2',2'-dioxospiro[2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1,4'-oxadithietane]-3-ol is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](O)CC5(OS(=O)(=O)S5)[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2',2'-dioxospiro[2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1,4'-oxadithietane]-3-ol?

The InChIKey is ZNVLQVYYLJJMIP-VOWXPDBQSA-N. The full InChI is InChI=1S/C27H44O4S2/c1-17(2)7-6-8-18(3)22-11-12-23-21-10-9-19-15-20(28)16-27(31-33(29,30)32-27)26(19,5)24(21)13-14-25(22,23)4/h9,17-18,20-24,28H,6-8,10-16H2,1-5H3/t18-,20+,21+,22-,23+,24+,25-,26+,27?/m1/s1.

What are the key properties of (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2',2'-dioxospiro[2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1,4'-oxadithietane]-3-ol?

(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2',2'-dioxospiro[2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1,4'-oxadithietane]-3-ol has a molecular weight of 496.78 g/mol, XLogP of 6.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2',2'-dioxospiro[2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1,4'-oxadithietane]-3-ol is sourced from PubChem (CID 142053802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).