(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4R)-5-[(2R,4R)-5-[[(6S,7aR)-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-[5-hydroxy-2-[(2-hydroxyphenyl)methyl]oxolan-3-yl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-12,14-diol

C51H78O15 — CID 140752914

About (3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4R)-5-[(2R,4R)-5-[[(6S,7aR)-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-[5-hydroxy-2-[(2-hydroxyphenyl)methyl]oxolan-3-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-[(2R,4R)-5-[(2R,4R)-5-[[(6S,7aR)-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-[5-hydroxy-2-[(2-hydroxyphenyl)methyl]oxolan-3-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 140752914) has the molecular formula C51H78O15 and a molecular weight of 931.17 g/mol. Its IUPAC name is (3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4R)-5-[(2R,4R)-5-[[(6S,7aR)-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-[5-hydroxy-2-[(2-hydroxyphenyl)methyl]oxolan-3-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-[(2R,4R)-5-[(2R,4R)-5-[[(6S,7aR)-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-[5-hydroxy-2-[(2-hydroxyphenyl)methyl]oxolan-3-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: 140752914
• Molecular Formula: C51H78O15
• Molecular Weight: 931.17 g/mol
• Exact Mass: 930.53
• IUPAC Name: (3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4R)-5-[(2R,4R)-5-[[(6S,7aR)-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-[5-hydroxy-2-[(2-hydroxyphenyl)methyl]oxolan-3-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: CC1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3C[C@@H](O)[C@]3(C)[C@@H](C5CC(O)OC5Cc5ccccc5O)CC[C@]43O)C2)C[C@@H](O)C1O[C@@H]1C[C@@H](O)C(O[C@H]2C[C@H]3OC(C)(C)OC3C(C)O2)C(C)O1
• InChI: InChI=1S/C51H78O15/c1-25-45(63-43-23-37(54)46(26(2)59-43)64-44-24-39-47(27(3)60-44)66-48(4,5)65-39)36(53)22-42(58-25)61-30-14-16-49(6)29(19-30)12-13-33-34(49)21-40(55)50(7)32(15-17-51(33,50)57)31-20-41(56)62-38(31)18-28-10-8-9-11-35(28)52/h8-11,25-27,29-34,36-47,52-57H,12-24H2,1-7H3/t25?,26?,27?,29-,30+,31?,32-,33-,34+,36-,37-,38?,39-,40-,41?,42+,43-,44+,45?,46?,47?,49+,50+,51+/m1/s1
• InChIKey: XILRXVMLYVHCJA-WJGMCSFMSA-N
• XLogP: 5.20
• TPSA: 204.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	931.17
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

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-[(2R,4R)-5-[(2R,4R)-5-[[(6S,7aR)-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-[5-hydroxy-2-[(2-hydroxyphenyl)methyl]oxolan-3-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-[(2R,4R)-5-[(2R,4R)-5-[[(6S,7aR)-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-[5-hydroxy-2-[(2-hydroxyphenyl)methyl]oxolan-3-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 140752914) is (3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4R)-5-[(2R,4R)-5-[[(6S,7aR)-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-[5-hydroxy-2-[(2-hydroxyphenyl)methyl]oxolan-3-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-[(2R,4R)-5-[(2R,4R)-5-[[(6S,7aR)-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-[5-hydroxy-2-[(2-hydroxyphenyl)methyl]oxolan-3-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-[(2R,4R)-5-[(2R,4R)-5-[[(6S,7aR)-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-[5-hydroxy-2-[(2-hydroxyphenyl)methyl]oxolan-3-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 CC1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3C[C@@H](O)[C@]3(C)[C@@H](C5CC(O)OC5Cc5ccccc5O)CC[C@]43O)C2)C[C@@H](O)C1O[C@@H]1C[C@@H](O)C(O[C@H]2C[C@H]3OC(C)(C)OC3C(C)O2)C(C)O1.

What is the InChIKey of (3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4R)-5-[(2R,4R)-5-[[(6S,7aR)-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-[5-hydroxy-2-[(2-hydroxyphenyl)methyl]oxolan-3-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 XILRXVMLYVHCJA-WJGMCSFMSA-N. The full InChI is InChI=1S/C51H78O15/c1-25-45(63-43-23-37(54)46(26(2)59-43)64-44-24-39-47(27(3)60-44)66-48(4,5)65-39)36(53)22-42(58-25)61-30-14-16-49(6)29(19-30)12-13-33-34(49)21-40(55)50(7)32(15-17-51(33,50)57)31-20-41(56)62-38(31)18-28-10-8-9-11-35(28)52/h8-11,25-27,29-34,36-47,52-57H,12-24H2,1-7H3/t25?,26?,27?,29-,30+,31?,32-,33-,34+,36-,37-,38?,39-,40-,41?,42+,43-,44+,45?,46?,47?,49+,50+,51+/m1/s1.

What are the key properties of (3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4R)-5-[(2R,4R)-5-[[(6S,7aR)-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-[5-hydroxy-2-[(2-hydroxyphenyl)methyl]oxolan-3-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-[(2R,4R)-5-[(2R,4R)-5-[[(6S,7aR)-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-[5-hydroxy-2-[(2-hydroxyphenyl)methyl]oxolan-3-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 931.17 g/mol, XLogP of 5.20, 9 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4R)-5-[(2R,4R)-5-[[(6S,7aR)-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-[5-hydroxy-2-[(2-hydroxyphenyl)methyl]oxolan-3-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 140752914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).