[(2S,3S,4S,5S,6S,8S,10R,13R,14S,17S)-4,5-dihydroxy-10,13,14,17-tetramethyl-2-sulfinatooxy-6-sulfooxy-2,3,4,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfite

C21H32O12S3-2 — CID 118595717

About [(2S,3S,4S,5S,6S,8S,10R,13R,14S,17S)-4,5-dihydroxy-10,13,14,17-tetramethyl-2-sulfinatooxy-6-sulfooxy-2,3,4,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfite

[(2S,3S,4S,5S,6S,8S,10R,13R,14S,17S)-4,5-dihydroxy-10,13,14,17-tetramethyl-2-sulfinatooxy-6-sulfooxy-2,3,4,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfite (PubChem CID 118595717) has the molecular formula C21H32O12S3-2 and a molecular weight of 572.68 g/mol. Its IUPAC name is [(2S,3S,4S,5S,6S,8S,10R,13R,14S,17S)-4,5-dihydroxy-10,13,14,17-tetramethyl-2-sulfinatooxy-6-sulfooxy-2,3,4,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfite.

Molecular Properties

• Compound Name: [(2S,3S,4S,5S,6S,8S,10R,13R,14S,17S)-4,5-dihydroxy-10,13,14,17-tetramethyl-2-sulfinatooxy-6-sulfooxy-2,3,4,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfite
• PubChem CID: 118595717
• Molecular Formula: C21H32O12S3-2
• Molecular Weight: 572.68 g/mol
• Exact Mass: 572.11
• IUPAC Name: [(2S,3S,4S,5S,6S,8S,10R,13R,14S,17S)-4,5-dihydroxy-10,13,14,17-tetramethyl-2-sulfinatooxy-6-sulfooxy-2,3,4,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfite
• SMILES: C[C@H]1CC[C@@]2(C)[C@@H]3C[C@H](OS(=O)(=O)O)[C@@]4(O)[C@@H](O)[C@H](OS(=O)[O-])[C@@H](OS(=O)[O-])C[C@]4(C)C3=CC[C@]12C
• InChI: InChI=1S/C21H34O12S3/c1-11-5-7-19(3)13-9-15(33-36(28,29)30)21(23)17(22)16(32-35(26)27)14(31-34(24)25)10-20(21,4)12(13)6-8-18(11,19)2/h6,11,13-17,22-23H,5,7-10H2,1-4H3,(H,24,25)(H,26,27)(H,28,29,30)/p-2/t11-,13+,14-,15-,16+,17-,18+,19-,20+,21+/m0/s1
• InChIKey: YOXZEEQUUHFJRN-YLOULJNCSA-L
• XLogP: 0.83
• TPSA: 202.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.68
LogP ≤ 5	0.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5S,6S,8S,10R,13R,14S,17S)-4,5-dihydroxy-10,13,14,17-tetramethyl-2-sulfinatooxy-6-sulfooxy-2,3,4,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfite?

The IUPAC name of [(2S,3S,4S,5S,6S,8S,10R,13R,14S,17S)-4,5-dihydroxy-10,13,14,17-tetramethyl-2-sulfinatooxy-6-sulfooxy-2,3,4,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfite (CID 118595717) is [(2S,3S,4S,5S,6S,8S,10R,13R,14S,17S)-4,5-dihydroxy-10,13,14,17-tetramethyl-2-sulfinatooxy-6-sulfooxy-2,3,4,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfite.

What is the SMILES notation for [(2S,3S,4S,5S,6S,8S,10R,13R,14S,17S)-4,5-dihydroxy-10,13,14,17-tetramethyl-2-sulfinatooxy-6-sulfooxy-2,3,4,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfite?

The canonical SMILES for [(2S,3S,4S,5S,6S,8S,10R,13R,14S,17S)-4,5-dihydroxy-10,13,14,17-tetramethyl-2-sulfinatooxy-6-sulfooxy-2,3,4,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfite is C[C@H]1CC[C@@]2(C)[C@@H]3C[C@H](OS(=O)(=O)O)[C@@]4(O)[C@@H](O)[C@H](OS(=O)[O-])[C@@H](OS(=O)[O-])C[C@]4(C)C3=CC[C@]12C.

What is the InChIKey of [(2S,3S,4S,5S,6S,8S,10R,13R,14S,17S)-4,5-dihydroxy-10,13,14,17-tetramethyl-2-sulfinatooxy-6-sulfooxy-2,3,4,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfite?

The InChIKey is YOXZEEQUUHFJRN-YLOULJNCSA-L. The full InChI is InChI=1S/C21H34O12S3/c1-11-5-7-19(3)13-9-15(33-36(28,29)30)21(23)17(22)16(32-35(26)27)14(31-34(24)25)10-20(21,4)12(13)6-8-18(11,19)2/h6,11,13-17,22-23H,5,7-10H2,1-4H3,(H,24,25)(H,26,27)(H,28,29,30)/p-2/t11-,13+,14-,15-,16+,17-,18+,19-,20+,21+/m0/s1.

What are the key properties of [(2S,3S,4S,5S,6S,8S,10R,13R,14S,17S)-4,5-dihydroxy-10,13,14,17-tetramethyl-2-sulfinatooxy-6-sulfooxy-2,3,4,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfite?

[(2S,3S,4S,5S,6S,8S,10R,13R,14S,17S)-4,5-dihydroxy-10,13,14,17-tetramethyl-2-sulfinatooxy-6-sulfooxy-2,3,4,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfite has a molecular weight of 572.68 g/mol, XLogP of 0.83, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4S,5S,6S,8S,10R,13R,14S,17S)-4,5-dihydroxy-10,13,14,17-tetramethyl-2-sulfinatooxy-6-sulfooxy-2,3,4,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfite is sourced from PubChem (CID 118595717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).