[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[[(3S,5S,6S,8S,10S,13S,14S,17S)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-2-methyloxan-3-yl] hydrogen sulfate

C33H54O13S2 — CID 10532934

About [(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[[(3S,5S,6S,8S,10S,13S,14S,17S)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-2-methyloxan-3-yl] hydrogen sulfate

[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[[(3S,5S,6S,8S,10S,13S,14S,17S)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-2-methyloxan-3-yl] hydrogen sulfate (PubChem CID 10532934) has the molecular formula C33H54O13S2 and a molecular weight of 722.92 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[[(3S,5S,6S,8S,10S,13S,14S,17S)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-2-methyloxan-3-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[[(3S,5S,6S,8S,10S,13S,14S,17S)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-2-methyloxan-3-yl] hydrogen sulfate
• PubChem CID: 10532934
• Molecular Formula: C33H54O13S2
• Molecular Weight: 722.92 g/mol
• Exact Mass: 722.30
• IUPAC Name: [(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[[(3S,5S,6S,8S,10S,13S,14S,17S)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-2-methyloxan-3-yl] hydrogen sulfate
• SMILES: CC(C)=CCC[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O[C@@H]4O[C@H](C)[C@@H](OS(=O)(=O)O)[C@H](O)[C@H]4O)[C@H]4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)C3=CC[C@@]21C
• InChI: InChI=1S/C33H54O13S2/c1-18(2)8-7-13-33(6,36)26-10-9-22-21-17-25(44-30-28(35)27(34)29(19(3)43-30)46-48(40,41)42)24-16-20(45-47(37,38)39)11-14-31(24,4)23(21)12-15-32(22,26)5/h8,12,19-22,24-30,34-36H,7,9-11,13-17H2,1-6H3,(H,37,38,39)(H,40,41,42)/t19-,20+,21+,22+,24-,25+,26+,27-,28-,29-,30+,31-,32+,33+/m1/s1
• InChIKey: MUYULOIUAJGQPZ-XVQHYJBCSA-N
• XLogP: 3.90
• TPSA: 206.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.92
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[[(3S,5S,6S,8S,10S,13S,14S,17S)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-2-methyloxan-3-yl] hydrogen sulfate?

The IUPAC name of [(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[[(3S,5S,6S,8S,10S,13S,14S,17S)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-2-methyloxan-3-yl] hydrogen sulfate (CID 10532934) is [(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[[(3S,5S,6S,8S,10S,13S,14S,17S)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-2-methyloxan-3-yl] hydrogen sulfate.

What is the SMILES notation for [(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[[(3S,5S,6S,8S,10S,13S,14S,17S)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-2-methyloxan-3-yl] hydrogen sulfate?

The canonical SMILES for [(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[[(3S,5S,6S,8S,10S,13S,14S,17S)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-2-methyloxan-3-yl] hydrogen sulfate is CC(C)=CCC[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O[C@@H]4O[C@H](C)[C@@H](OS(=O)(=O)O)[C@H](O)[C@H]4O)[C@H]4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)C3=CC[C@@]21C.

What is the InChIKey of [(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[[(3S,5S,6S,8S,10S,13S,14S,17S)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-2-methyloxan-3-yl] hydrogen sulfate?

The InChIKey is MUYULOIUAJGQPZ-XVQHYJBCSA-N. The full InChI is InChI=1S/C33H54O13S2/c1-18(2)8-7-13-33(6,36)26-10-9-22-21-17-25(44-30-28(35)27(34)29(19(3)43-30)46-48(40,41)42)24-16-20(45-47(37,38)39)11-14-31(24,4)23(21)12-15-32(22,26)5/h8,12,19-22,24-30,34-36H,7,9-11,13-17H2,1-6H3,(H,37,38,39)(H,40,41,42)/t19-,20+,21+,22+,24-,25+,26+,27-,28-,29-,30+,31-,32+,33+/m1/s1.

What are the key properties of [(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[[(3S,5S,6S,8S,10S,13S,14S,17S)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-2-methyloxan-3-yl] hydrogen sulfate?

[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[[(3S,5S,6S,8S,10S,13S,14S,17S)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-2-methyloxan-3-yl] hydrogen sulfate has a molecular weight of 722.92 g/mol, XLogP of 3.90, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[[(3S,5S,6S,8S,10S,13S,14S,17S)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-2-methyloxan-3-yl] hydrogen sulfate is sourced from PubChem (CID 10532934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).