(2S,6S)-2-[(3S,4S)-2-[(3S,4S)-2-[(3S,4S)-3,5-dihydroxy-2-[[(3S,5S,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-methyl-2H-pyran-5-one

C47H70O18 — CID 121432004

About (2S,6S)-2-[(3S,4S)-2-[(3S,4S)-2-[(3S,4S)-3,5-dihydroxy-2-[[(3S,5S,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-methyl-2H-pyran-5-one

(2S,6S)-2-[(3S,4S)-2-[(3S,4S)-2-[(3S,4S)-3,5-dihydroxy-2-[[(3S,5S,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-methyl-2H-pyran-5-one (PubChem CID 121432004) has the molecular formula C47H70O18 and a molecular weight of 923.06 g/mol. Its IUPAC name is (2S,6S)-2-[(3S,4S)-2-[(3S,4S)-2-[(3S,4S)-3,5-dihydroxy-2-[[(3S,5S,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-methyl-2H-pyran-5-one.

Molecular Properties

• Compound Name: (2S,6S)-2-[(3S,4S)-2-[(3S,4S)-2-[(3S,4S)-3,5-dihydroxy-2-[[(3S,5S,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-methyl-2H-pyran-5-one
• PubChem CID: 121432004
• Molecular Formula: C47H70O18
• Molecular Weight: 923.06 g/mol
• Exact Mass: 922.46
• IUPAC Name: (2S,6S)-2-[(3S,4S)-2-[(3S,4S)-2-[(3S,4S)-3,5-dihydroxy-2-[[(3S,5S,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-methyl-2H-pyran-5-one
• SMILES: CC1OC(O[C@H]2CCC3(C)C4CCC5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)C4CC[C@H]3C2)[C@@H](O)[C@@H](OC2OC(C)C(O)[C@H](OC3OC(C)C(O)[C@H](O[C@@H]4C=CC(=O)[C@H](C)O4)[C@@H]3O)[C@@H]2O)C1O
• InChI: InChI=1S/C47H70O18/c1-20-30(48)9-10-32(58-20)63-39-33(50)21(2)60-43(36(39)53)65-41-35(52)23(4)61-44(38(41)55)64-40-34(51)22(3)59-42(37(40)54)62-26-11-14-45(5)25(18-26)7-8-29-28(45)12-15-46(6)27(13-16-47(29,46)56)24-17-31(49)57-19-24/h9-10,17,20-23,25-29,32-44,50-56H,7-8,11-16,18-19H2,1-6H3/t20-,21?,22?,23?,25-,26-,27+,28?,29?,32+,33?,34?,35?,36-,37-,38-,39-,40-,41-,42?,43?,44?,45?,46?,47-/m0/s1
• InChIKey: YAEZRLXMPGVPKB-IIPNVWGVSA-N
• XLogP: 1.05
• TPSA: 258.82 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	923.06
LogP ≤ 5	1.05
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,6S)-2-[(3S,4S)-2-[(3S,4S)-2-[(3S,4S)-3,5-dihydroxy-2-[[(3S,5S,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-methyl-2H-pyran-5-one?

The IUPAC name of (2S,6S)-2-[(3S,4S)-2-[(3S,4S)-2-[(3S,4S)-3,5-dihydroxy-2-[[(3S,5S,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-methyl-2H-pyran-5-one (CID 121432004) is (2S,6S)-2-[(3S,4S)-2-[(3S,4S)-2-[(3S,4S)-3,5-dihydroxy-2-[[(3S,5S,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-methyl-2H-pyran-5-one.

What is the SMILES notation for (2S,6S)-2-[(3S,4S)-2-[(3S,4S)-2-[(3S,4S)-3,5-dihydroxy-2-[[(3S,5S,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-methyl-2H-pyran-5-one?

The canonical SMILES for (2S,6S)-2-[(3S,4S)-2-[(3S,4S)-2-[(3S,4S)-3,5-dihydroxy-2-[[(3S,5S,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-methyl-2H-pyran-5-one is CC1OC(O[C@H]2CCC3(C)C4CCC5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)C4CC[C@H]3C2)[C@@H](O)[C@@H](OC2OC(C)C(O)[C@H](OC3OC(C)C(O)[C@H](O[C@@H]4C=CC(=O)[C@H](C)O4)[C@@H]3O)[C@@H]2O)C1O.

What is the InChIKey of (2S,6S)-2-[(3S,4S)-2-[(3S,4S)-2-[(3S,4S)-3,5-dihydroxy-2-[[(3S,5S,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-methyl-2H-pyran-5-one?

The InChIKey is YAEZRLXMPGVPKB-IIPNVWGVSA-N. The full InChI is InChI=1S/C47H70O18/c1-20-30(48)9-10-32(58-20)63-39-33(50)21(2)60-43(36(39)53)65-41-35(52)23(4)61-44(38(41)55)64-40-34(51)22(3)59-42(37(40)54)62-26-11-14-45(5)25(18-26)7-8-29-28(45)12-15-46(6)27(13-16-47(29,46)56)24-17-31(49)57-19-24/h9-10,17,20-23,25-29,32-44,50-56H,7-8,11-16,18-19H2,1-6H3/t20-,21?,22?,23?,25-,26-,27+,28?,29?,32+,33?,34?,35?,36-,37-,38-,39-,40-,41-,42?,43?,44?,45?,46?,47-/m0/s1.

What are the key properties of (2S,6S)-2-[(3S,4S)-2-[(3S,4S)-2-[(3S,4S)-3,5-dihydroxy-2-[[(3S,5S,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-methyl-2H-pyran-5-one?

(2S,6S)-2-[(3S,4S)-2-[(3S,4S)-2-[(3S,4S)-3,5-dihydroxy-2-[[(3S,5S,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-methyl-2H-pyran-5-one has a molecular weight of 923.06 g/mol, XLogP of 1.05, 9 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,6S)-2-[(3S,4S)-2-[(3S,4S)-2-[(3S,4S)-3,5-dihydroxy-2-[[(3S,5S,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-methyl-2H-pyran-5-one is sourced from PubChem (CID 121432004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).