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

C57H94O27S — CID 71723624

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

[(3S,5S,6S,8S,10S,13S,14S,17S)-6-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[(2R)-2-hydroxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate (PubChem CID 71723624) has the molecular formula C57H94O27S and a molecular weight of 1243.42 g/mol. Its IUPAC name is [(3S,5S,6S,8S,10S,13S,14S,17S)-6-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[(2R)-2-hydroxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(3S,5S,6S,8S,10S,13S,14S,17S)-6-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[(2R)-2-hydroxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
• PubChem CID: 71723624
• Molecular Formula: C57H94O27S
• Molecular Weight: 1243.42 g/mol
• Exact Mass: 1242.57
• IUPAC Name: [(3S,5S,6S,8S,10S,13S,14S,17S)-6-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[(2R)-2-hydroxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
• SMILES: COC1[C@@H](O)[C@H](O[C@H]2[C@H](OC3[C@@H](O)[C@H](O[C@H]4C[C@@H]5C(=CC[C@@]6(C)[C@H]5CC[C@@H]6[C@@](C)(O)C(=O)CCC(C)C)[C@@]5(C)CC[C@H](OS(=O)(=O)O)C[C@H]45)O[C@H](C)[C@H]3O)OC[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](C)[C@H](O)[C@H](O)[C@H]3O)[C@@H]2O)O[C@H](C)[C@H]1O
• InChI: InChI=1S/C57H94O27S/c1-22(2)11-14-35(58)57(9,69)34-13-12-29-28-20-32(31-19-27(84-85(70,71)72)15-17-55(31,7)30(28)16-18-56(29,34)8)79-51-45(68)47(39(62)26(6)76-51)81-53-48(82-52-44(67)46(73-10)38(61)25(5)77-52)40(63)33(21-74-53)80-54-49(42(65)37(60)24(4)78-54)83-50-43(66)41(64)36(59)23(3)75-50/h16,22-29,31-34,36-54,59-69H,11-15,17-21H2,1-10H3,(H,70,71,72)/t23-,24-,25-,26-,27+,28+,29+,31-,32+,33-,34+,36+,37-,38-,39-,40+,41+,42+,43-,44-,45-,46?,47?,48-,49-,50+,51+,52+,53+,54+,55-,56+,57-/m1/s1
• InChIKey: CNDIKEHTHAXUNH-NSIDFLSHSA-N
• XLogP: -0.99
• TPSA: 404.73 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 26
• Rotatable Bonds: 18
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1243.42
LogP ≤ 5	-0.99
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	26

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 [(3S,5S,6S,8S,10S,13S,14S,17S)-6-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[(2R)-2-hydroxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate?

The IUPAC name of [(3S,5S,6S,8S,10S,13S,14S,17S)-6-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[(2R)-2-hydroxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate (CID 71723624) is [(3S,5S,6S,8S,10S,13S,14S,17S)-6-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[(2R)-2-hydroxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate.

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

The canonical SMILES for [(3S,5S,6S,8S,10S,13S,14S,17S)-6-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[(2R)-2-hydroxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate is COC1[C@@H](O)[C@H](O[C@H]2[C@H](OC3[C@@H](O)[C@H](O[C@H]4C[C@@H]5C(=CC[C@@]6(C)[C@H]5CC[C@@H]6[C@@](C)(O)C(=O)CCC(C)C)[C@@]5(C)CC[C@H](OS(=O)(=O)O)C[C@H]45)O[C@H](C)[C@H]3O)OC[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](C)[C@H](O)[C@H](O)[C@H]3O)[C@@H]2O)O[C@H](C)[C@H]1O.

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

The InChIKey is CNDIKEHTHAXUNH-NSIDFLSHSA-N. The full InChI is InChI=1S/C57H94O27S/c1-22(2)11-14-35(58)57(9,69)34-13-12-29-28-20-32(31-19-27(84-85(70,71)72)15-17-55(31,7)30(28)16-18-56(29,34)8)79-51-45(68)47(39(62)26(6)76-51)81-53-48(82-52-44(67)46(73-10)38(61)25(5)77-52)40(63)33(21-74-53)80-54-49(42(65)37(60)24(4)78-54)83-50-43(66)41(64)36(59)23(3)75-50/h16,22-29,31-34,36-54,59-69H,11-15,17-21H2,1-10H3,(H,70,71,72)/t23-,24-,25-,26-,27+,28+,29+,31-,32+,33-,34+,36+,37-,38-,39-,40+,41+,42+,43-,44-,45-,46?,47?,48-,49-,50+,51+,52+,53+,54+,55-,56+,57-/m1/s1.

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

[(3S,5S,6S,8S,10S,13S,14S,17S)-6-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[(2R)-2-hydroxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate has a molecular weight of 1243.42 g/mol, XLogP of -0.99, 18 rotatable bonds, 12 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5S,6S,8S,10S,13S,14S,17S)-6-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[(2R)-2-hydroxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate is sourced from PubChem (CID 71723624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).