(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(4S,5S,6R)-5-[(4S,5S,6R)-5-[[(3aR,4R,7aS)-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-17-(1,4-dihydroxybutan-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-12,14-diol

C44H74O14 — CID 57387386

About (3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(4S,5S,6R)-5-[(4S,5S,6R)-5-[[(3aR,4R,7aS)-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-17-(1,4-dihydroxybutan-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-12,14-diol

(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(4S,5S,6R)-5-[(4S,5S,6R)-5-[[(3aR,4R,7aS)-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-17-(1,4-dihydroxybutan-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-12,14-diol (PubChem CID 57387386) has the molecular formula C44H74O14 and a molecular weight of 827.06 g/mol. Its IUPAC name is (3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(4S,5S,6R)-5-[(4S,5S,6R)-5-[[(3aR,4R,7aS)-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-17-(1,4-dihydroxybutan-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-12,14-diol.

Molecular Properties

• Compound Name: (3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(4S,5S,6R)-5-[(4S,5S,6R)-5-[[(3aR,4R,7aS)-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-17-(1,4-dihydroxybutan-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-12,14-diol
• PubChem CID: 57387386
• Molecular Formula: C44H74O14
• Molecular Weight: 827.06 g/mol
• Exact Mass: 826.51
• IUPAC Name: (3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(4S,5S,6R)-5-[(4S,5S,6R)-5-[[(3aR,4R,7aS)-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-17-(1,4-dihydroxybutan-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-12,14-diol
• SMILES: C[C@H]1OC(O[C@H]2[C@@H](O)CC(O[C@H]3[C@@H](O)CC(O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C(CO)CCO)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@@H]2OC(C)(C)O[C@@H]21
• InChI: InChI=1S/C44H74O14/c1-22-38(55-36-19-32(48)39(23(2)52-36)56-37-20-33-40(24(3)53-37)58-41(4,5)57-33)31(47)18-35(51-22)54-27-10-13-42(6)26(16-27)8-9-29-30(42)17-34(49)43(7)28(11-14-44(29,43)50)25(21-46)12-15-45/h22-40,45-50H,8-21H2,1-7H3/t22-,23-,24-,25?,26-,27+,28-,29-,30+,31+,32+,33+,34-,35?,36?,37?,38-,39-,40-,42+,43+,44+/m1/s1
• InChIKey: MHNCCZHZOPYEMX-ROSFYGODSA-N
• XLogP: 3.52
• TPSA: 195.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	827.06
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(4S,5S,6R)-5-[(4S,5S,6R)-5-[[(3aR,4R,7aS)-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-17-(1,4-dihydroxybutan-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-12,14-diol?

The IUPAC name of (3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(4S,5S,6R)-5-[(4S,5S,6R)-5-[[(3aR,4R,7aS)-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-17-(1,4-dihydroxybutan-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-12,14-diol (CID 57387386) is (3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(4S,5S,6R)-5-[(4S,5S,6R)-5-[[(3aR,4R,7aS)-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-17-(1,4-dihydroxybutan-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-12,14-diol.

What is the SMILES notation for (3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(4S,5S,6R)-5-[(4S,5S,6R)-5-[[(3aR,4R,7aS)-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-17-(1,4-dihydroxybutan-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-12,14-diol?

The canonical SMILES for (3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(4S,5S,6R)-5-[(4S,5S,6R)-5-[[(3aR,4R,7aS)-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-17-(1,4-dihydroxybutan-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-12,14-diol is C[C@H]1OC(O[C@H]2[C@@H](O)CC(O[C@H]3[C@@H](O)CC(O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C(CO)CCO)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@@H]2OC(C)(C)O[C@@H]21.

What is the InChIKey of (3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(4S,5S,6R)-5-[(4S,5S,6R)-5-[[(3aR,4R,7aS)-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-17-(1,4-dihydroxybutan-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-12,14-diol?

The InChIKey is MHNCCZHZOPYEMX-ROSFYGODSA-N. The full InChI is InChI=1S/C44H74O14/c1-22-38(55-36-19-32(48)39(23(2)52-36)56-37-20-33-40(24(3)53-37)58-41(4,5)57-33)31(47)18-35(51-22)54-27-10-13-42(6)26(16-27)8-9-29-30(42)17-34(49)43(7)28(11-14-44(29,43)50)25(21-46)12-15-45/h22-40,45-50H,8-21H2,1-7H3/t22-,23-,24-,25?,26-,27+,28-,29-,30+,31+,32+,33+,34-,35?,36?,37?,38-,39-,40-,42+,43+,44+/m1/s1.

What are the key properties of (3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(4S,5S,6R)-5-[(4S,5S,6R)-5-[[(3aR,4R,7aS)-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-17-(1,4-dihydroxybutan-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-12,14-diol?

(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(4S,5S,6R)-5-[(4S,5S,6R)-5-[[(3aR,4R,7aS)-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-17-(1,4-dihydroxybutan-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-12,14-diol has a molecular weight of 827.06 g/mol, XLogP of 3.52, 10 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(4S,5S,6R)-5-[(4S,5S,6R)-5-[[(3aR,4R,7aS)-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-17-(1,4-dihydroxybutan-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-12,14-diol is sourced from PubChem (CID 57387386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).