(10S,13S,17S)-3-[(2R,4S,6R)-4-hydroxy-5-[(4S,6R)-5-[(4S,5S,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-17-(5-methylidene-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-12,14-diol

C44H70O12 — CID 157274565

About (10S,13S,17S)-3-[(2R,4S,6R)-4-hydroxy-5-[(4S,6R)-5-[(4S,5S,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-17-(5-methylidene-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-12,14-diol

(10S,13S,17S)-3-[(2R,4S,6R)-4-hydroxy-5-[(4S,6R)-5-[(4S,5S,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-17-(5-methylidene-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-12,14-diol (PubChem CID 157274565) has the molecular formula C44H70O12 and a molecular weight of 791.03 g/mol. Its IUPAC name is (10S,13S,17S)-3-[(2R,4S,6R)-4-hydroxy-5-[(4S,6R)-5-[(4S,5S,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-17-(5-methylidene-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-12,14-diol.

Molecular Properties

• Compound Name: (10S,13S,17S)-3-[(2R,4S,6R)-4-hydroxy-5-[(4S,6R)-5-[(4S,5S,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-17-(5-methylidene-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-12,14-diol
• PubChem CID: 157274565
• Molecular Formula: C44H70O12
• Molecular Weight: 791.03 g/mol
• Exact Mass: 790.49
• IUPAC Name: (10S,13S,17S)-3-[(2R,4S,6R)-4-hydroxy-5-[(4S,6R)-5-[(4S,5S,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-17-(5-methylidene-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-12,14-diol
• SMILES: C=C1C=C([C@@H]2CCC3(O)C4CCC5CC(O[C@H]6C[C@H](O)C(OC7C[C@H](C)C(OC8C[C@H](O)[C@H](OC)[C@@H](C)O8)[C@@H](C)O7)[C@@H](C)O6)CC[C@]5(C)C4CC(O)[C@]23C)CO1
• InChI: InChI=1S/C44H70O12/c1-22-15-36(51-24(3)39(22)55-38-19-33(45)40(49-8)25(4)52-38)56-41-26(5)53-37(20-34(41)46)54-29-11-13-42(6)28(17-29)9-10-31-32(42)18-35(47)43(7)30(12-14-44(31,43)48)27-16-23(2)50-21-27/h16,22,24-26,28-41,45-48H,2,9-15,17-21H2,1,3-8H3/t22-,24+,25+,26+,28?,29?,30-,31?,32?,33-,34-,35?,36?,37-,38?,39?,40+,41?,42-,43-,44?/m0/s1
• InChIKey: ZBGHNXCXLDOCCX-BYSIDVKQSA-N
• XLogP: 5.13
• TPSA: 154.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	791.03
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (10S,13S,17S)-3-[(2R,4S,6R)-4-hydroxy-5-[(4S,6R)-5-[(4S,5S,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-17-(5-methylidene-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-12,14-diol?

The IUPAC name of (10S,13S,17S)-3-[(2R,4S,6R)-4-hydroxy-5-[(4S,6R)-5-[(4S,5S,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-17-(5-methylidene-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-12,14-diol (CID 157274565) is (10S,13S,17S)-3-[(2R,4S,6R)-4-hydroxy-5-[(4S,6R)-5-[(4S,5S,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-17-(5-methylidene-2H-furan-3-yl)-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 (10S,13S,17S)-3-[(2R,4S,6R)-4-hydroxy-5-[(4S,6R)-5-[(4S,5S,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-17-(5-methylidene-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-12,14-diol?

The canonical SMILES for (10S,13S,17S)-3-[(2R,4S,6R)-4-hydroxy-5-[(4S,6R)-5-[(4S,5S,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-17-(5-methylidene-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-12,14-diol is C=C1C=C([C@@H]2CCC3(O)C4CCC5CC(O[C@H]6C[C@H](O)C(OC7C[C@H](C)C(OC8C[C@H](O)[C@H](OC)[C@@H](C)O8)[C@@H](C)O7)[C@@H](C)O6)CC[C@]5(C)C4CC(O)[C@]23C)CO1.

What is the InChIKey of (10S,13S,17S)-3-[(2R,4S,6R)-4-hydroxy-5-[(4S,6R)-5-[(4S,5S,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-17-(5-methylidene-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-12,14-diol?

The InChIKey is ZBGHNXCXLDOCCX-BYSIDVKQSA-N. The full InChI is InChI=1S/C44H70O12/c1-22-15-36(51-24(3)39(22)55-38-19-33(45)40(49-8)25(4)52-38)56-41-26(5)53-37(20-34(41)46)54-29-11-13-42(6)28(17-29)9-10-31-32(42)18-35(47)43(7)30(12-14-44(31,43)48)27-16-23(2)50-21-27/h16,22,24-26,28-41,45-48H,2,9-15,17-21H2,1,3-8H3/t22-,24+,25+,26+,28?,29?,30-,31?,32?,33-,34-,35?,36?,37-,38?,39?,40+,41?,42-,43-,44?/m0/s1.

What are the key properties of (10S,13S,17S)-3-[(2R,4S,6R)-4-hydroxy-5-[(4S,6R)-5-[(4S,5S,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-17-(5-methylidene-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-12,14-diol?

(10S,13S,17S)-3-[(2R,4S,6R)-4-hydroxy-5-[(4S,6R)-5-[(4S,5S,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-17-(5-methylidene-2H-furan-3-yl)-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 791.03 g/mol, XLogP of 5.13, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (10S,13S,17S)-3-[(2R,4S,6R)-4-hydroxy-5-[(4S,6R)-5-[(4S,5S,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-17-(5-methylidene-2H-furan-3-yl)-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 157274565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).