[(2S,3R,4R,5R)-5-[(2S,5R)-5-[(3S,4R,5S,6S,8S,9R,10S,13R,14S,15S,16R,17R)-3,4,6,8,15,16-hexahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-propan-2-ylhexoxy]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen sulfate

C33H58O14S — CID 163179788

About [(2S,3R,4R,5R)-5-[(2S,5R)-5-[(3S,4R,5S,6S,8S,9R,10S,13R,14S,15S,16R,17R)-3,4,6,8,15,16-hexahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-propan-2-ylhexoxy]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen sulfate

[(2S,3R,4R,5R)-5-[(2S,5R)-5-[(3S,4R,5S,6S,8S,9R,10S,13R,14S,15S,16R,17R)-3,4,6,8,15,16-hexahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-propan-2-ylhexoxy]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen sulfate (PubChem CID 163179788) has the molecular formula C33H58O14S and a molecular weight of 710.88 g/mol. Its IUPAC name is [(2S,3R,4R,5R)-5-[(2S,5R)-5-[(3S,4R,5S,6S,8S,9R,10S,13R,14S,15S,16R,17R)-3,4,6,8,15,16-hexahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-propan-2-ylhexoxy]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen sulfate.

Molecular Properties

• Compound Name: [(2S,3R,4R,5R)-5-[(2S,5R)-5-[(3S,4R,5S,6S,8S,9R,10S,13R,14S,15S,16R,17R)-3,4,6,8,15,16-hexahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-propan-2-ylhexoxy]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen sulfate
• PubChem CID: 163179788
• Molecular Formula: C33H58O14S
• Molecular Weight: 710.88 g/mol
• Exact Mass: 710.35
• IUPAC Name: [(2S,3R,4R,5R)-5-[(2S,5R)-5-[(3S,4R,5S,6S,8S,9R,10S,13R,14S,15S,16R,17R)-3,4,6,8,15,16-hexahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-propan-2-ylhexoxy]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen sulfate
• SMILES: CC(C)[C@H](CC[C@@H](C)[C@H]1[C@@H](O)[C@@H](O)[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@H](O)[C@H](O)[C@@H]3[C@@H](O)C[C@]12O)CO[C@@H]1O[C@@H](COS(=O)(=O)O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C33H58O14S/c1-15(2)17(13-45-30-28(40)25(37)20(47-30)14-46-48(42,43)44)7-6-16(3)22-26(38)27(39)29-32(22,5)11-9-21-31(4)10-8-18(34)24(36)23(31)19(35)12-33(21,29)41/h15-30,34-41H,6-14H2,1-5H3,(H,42,43,44)/t16-,17-,18+,19+,20+,21-,22+,23+,24+,25+,26-,27-,28-,29-,30-,31-,32-,33+/m1/s1
• InChIKey: YQNQVPBQFPZWMJ-RAIROHBRSA-N
• XLogP: -0.02
• TPSA: 243.90 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	710.88
LogP ≤ 5	-0.02
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R)-5-[(2S,5R)-5-[(3S,4R,5S,6S,8S,9R,10S,13R,14S,15S,16R,17R)-3,4,6,8,15,16-hexahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-propan-2-ylhexoxy]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen sulfate?

The IUPAC name of [(2S,3R,4R,5R)-5-[(2S,5R)-5-[(3S,4R,5S,6S,8S,9R,10S,13R,14S,15S,16R,17R)-3,4,6,8,15,16-hexahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-propan-2-ylhexoxy]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen sulfate (CID 163179788) is [(2S,3R,4R,5R)-5-[(2S,5R)-5-[(3S,4R,5S,6S,8S,9R,10S,13R,14S,15S,16R,17R)-3,4,6,8,15,16-hexahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-propan-2-ylhexoxy]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen sulfate.

What is the SMILES notation for [(2S,3R,4R,5R)-5-[(2S,5R)-5-[(3S,4R,5S,6S,8S,9R,10S,13R,14S,15S,16R,17R)-3,4,6,8,15,16-hexahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-propan-2-ylhexoxy]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen sulfate?

The canonical SMILES for [(2S,3R,4R,5R)-5-[(2S,5R)-5-[(3S,4R,5S,6S,8S,9R,10S,13R,14S,15S,16R,17R)-3,4,6,8,15,16-hexahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-propan-2-ylhexoxy]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen sulfate is CC(C)[C@H](CC[C@@H](C)[C@H]1[C@@H](O)[C@@H](O)[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@H](O)[C@H](O)[C@@H]3[C@@H](O)C[C@]12O)CO[C@@H]1O[C@@H](COS(=O)(=O)O)[C@H](O)[C@H]1O.

What is the InChIKey of [(2S,3R,4R,5R)-5-[(2S,5R)-5-[(3S,4R,5S,6S,8S,9R,10S,13R,14S,15S,16R,17R)-3,4,6,8,15,16-hexahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-propan-2-ylhexoxy]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen sulfate?

The InChIKey is YQNQVPBQFPZWMJ-RAIROHBRSA-N. The full InChI is InChI=1S/C33H58O14S/c1-15(2)17(13-45-30-28(40)25(37)20(47-30)14-46-48(42,43)44)7-6-16(3)22-26(38)27(39)29-32(22,5)11-9-21-31(4)10-8-18(34)24(36)23(31)19(35)12-33(21,29)41/h15-30,34-41H,6-14H2,1-5H3,(H,42,43,44)/t16-,17-,18+,19+,20+,21-,22+,23+,24+,25+,26-,27-,28-,29-,30-,31-,32-,33+/m1/s1.

What are the key properties of [(2S,3R,4R,5R)-5-[(2S,5R)-5-[(3S,4R,5S,6S,8S,9R,10S,13R,14S,15S,16R,17R)-3,4,6,8,15,16-hexahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-propan-2-ylhexoxy]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen sulfate?

[(2S,3R,4R,5R)-5-[(2S,5R)-5-[(3S,4R,5S,6S,8S,9R,10S,13R,14S,15S,16R,17R)-3,4,6,8,15,16-hexahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-propan-2-ylhexoxy]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen sulfate has a molecular weight of 710.88 g/mol, XLogP of -0.02, 11 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5R)-5-[(2S,5R)-5-[(3S,4R,5S,6S,8S,9R,10S,13R,14S,15S,16R,17R)-3,4,6,8,15,16-hexahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-propan-2-ylhexoxy]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen sulfate is sourced from PubChem (CID 163179788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).