(2S,3S,4S,5R,6R)-6-[[(3S,5S,6S,8S,10S,13S,14R,17S)-10,13-dimethyl-17-[(1R)-1-[(2R,3R)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-6-sulfooxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxy-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid

C39H62O16S — CID 162995131

About (2S,3S,4S,5R,6R)-6-[[(3S,5S,6S,8S,10S,13S,14R,17S)-10,13-dimethyl-17-[(1R)-1-[(2R,3R)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-6-sulfooxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxy-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6R)-6-[[(3S,5S,6S,8S,10S,13S,14R,17S)-10,13-dimethyl-17-[(1R)-1-[(2R,3R)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-6-sulfooxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxy-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid (PubChem CID 162995131) has the molecular formula C39H62O16S and a molecular weight of 818.98 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-6-[[(3S,5S,6S,8S,10S,13S,14R,17S)-10,13-dimethyl-17-[(1R)-1-[(2R,3R)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-6-sulfooxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxy-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6R)-6-[[(3S,5S,6S,8S,10S,13S,14R,17S)-10,13-dimethyl-17-[(1R)-1-[(2R,3R)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-6-sulfooxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxy-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
• PubChem CID: 162995131
• Molecular Formula: C39H62O16S
• Molecular Weight: 818.98 g/mol
• Exact Mass: 818.38
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[[(3S,5S,6S,8S,10S,13S,14R,17S)-10,13-dimethyl-17-[(1R)-1-[(2R,3R)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-6-sulfooxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxy-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
• SMILES: CC(C)[C@@H](C)[C@H]1O[C@@H]1[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](OS(=O)(=O)O)[C@H]4C[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[C@H]5OC[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)C3=CC[C@@]21C
• InChI: InChI=1S/C39H62O16S/c1-16(2)17(3)31-32(52-31)18(4)21-7-8-22-20-14-26(55-56(47,48)49)24-13-19(9-11-39(24,6)23(20)10-12-38(21,22)5)51-37-34(29(43)28(42)33(53-37)35(45)46)54-36-30(44)27(41)25(40)15-50-36/h10,16-22,24-34,36-37,40-44H,7-9,11-15H2,1-6H3,(H,45,46)(H,47,48,49)/t17-,18-,19+,20+,21+,22-,24-,25+,26+,27-,28+,29+,30+,31-,32-,33+,34-,36-,37-,38-,39-/m1/s1
• InChIKey: CBUJFAQENSUWAO-NKIQADMKSA-N
• XLogP: 1.80
• TPSA: 251.50 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	818.98
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-6-[[(3S,5S,6S,8S,10S,13S,14R,17S)-10,13-dimethyl-17-[(1R)-1-[(2R,3R)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-6-sulfooxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxy-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6R)-6-[[(3S,5S,6S,8S,10S,13S,14R,17S)-10,13-dimethyl-17-[(1R)-1-[(2R,3R)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-6-sulfooxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxy-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid (CID 162995131) is (2S,3S,4S,5R,6R)-6-[[(3S,5S,6S,8S,10S,13S,14R,17S)-10,13-dimethyl-17-[(1R)-1-[(2R,3R)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-6-sulfooxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxy-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6R)-6-[[(3S,5S,6S,8S,10S,13S,14R,17S)-10,13-dimethyl-17-[(1R)-1-[(2R,3R)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-6-sulfooxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxy-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6R)-6-[[(3S,5S,6S,8S,10S,13S,14R,17S)-10,13-dimethyl-17-[(1R)-1-[(2R,3R)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-6-sulfooxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxy-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid is CC(C)[C@@H](C)[C@H]1O[C@@H]1[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](OS(=O)(=O)O)[C@H]4C[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[C@H]5OC[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)C3=CC[C@@]21C.

What is the InChIKey of (2S,3S,4S,5R,6R)-6-[[(3S,5S,6S,8S,10S,13S,14R,17S)-10,13-dimethyl-17-[(1R)-1-[(2R,3R)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-6-sulfooxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxy-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid?

The InChIKey is CBUJFAQENSUWAO-NKIQADMKSA-N. The full InChI is InChI=1S/C39H62O16S/c1-16(2)17(3)31-32(52-31)18(4)21-7-8-22-20-14-26(55-56(47,48)49)24-13-19(9-11-39(24,6)23(20)10-12-38(21,22)5)51-37-34(29(43)28(42)33(53-37)35(45)46)54-36-30(44)27(41)25(40)15-50-36/h10,16-22,24-34,36-37,40-44H,7-9,11-15H2,1-6H3,(H,45,46)(H,47,48,49)/t17-,18-,19+,20+,21+,22-,24-,25+,26+,27-,28+,29+,30+,31-,32-,33+,34-,36-,37-,38-,39-/m1/s1.

What are the key properties of (2S,3S,4S,5R,6R)-6-[[(3S,5S,6S,8S,10S,13S,14R,17S)-10,13-dimethyl-17-[(1R)-1-[(2R,3R)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-6-sulfooxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxy-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid?

(2S,3S,4S,5R,6R)-6-[[(3S,5S,6S,8S,10S,13S,14R,17S)-10,13-dimethyl-17-[(1R)-1-[(2R,3R)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-6-sulfooxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxy-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid has a molecular weight of 818.98 g/mol, XLogP of 1.80, 11 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6R)-6-[[(3S,5S,6S,8S,10S,13S,14R,17S)-10,13-dimethyl-17-[(1R)-1-[(2R,3R)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-6-sulfooxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxy-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 162995131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).