(3S,6R,8S,10S,13R,16R,17R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-17-[(2R,5S)-5-[[(2R,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxymethyl]-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol

C40H70O14 — CID 42617512

About (3S,6R,8S,10S,13R,16R,17R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-17-[(2R,5S)-5-[[(2R,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxymethyl]-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol

(3S,6R,8S,10S,13R,16R,17R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-17-[(2R,5S)-5-[[(2R,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxymethyl]-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol (PubChem CID 42617512) has the molecular formula C40H70O14 and a molecular weight of 774.99 g/mol. Its IUPAC name is (3S,6R,8S,10S,13R,16R,17R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-17-[(2R,5S)-5-[[(2R,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxymethyl]-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol.

Molecular Properties

• Compound Name: (3S,6R,8S,10S,13R,16R,17R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-17-[(2R,5S)-5-[[(2R,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxymethyl]-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol
• PubChem CID: 42617512
• Molecular Formula: C40H70O14
• Molecular Weight: 774.99 g/mol
• Exact Mass: 774.48
• IUPAC Name: (3S,6R,8S,10S,13R,16R,17R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-17-[(2R,5S)-5-[[(2R,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxymethyl]-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol
• SMILES: CO[C@@H]1[C@@H](O)[C@H](OC[C@@H](CC[C@@H](C)[C@H]2[C@@H](O)C(O)C3[C@]4(O)C[C@@H](O)C5C[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6OC)CC[C@]5(C)C4CC[C@@]32C)C(C)C)OC[C@H]1O
• InChI: InChI=1S/C40H70O14/c1-19(2)21(16-51-36-32(47)33(49-6)26(43)18-52-36)9-8-20(3)28-30(45)31(46)35-39(28,5)13-11-27-38(4)12-10-22(14-23(38)24(41)15-40(27,35)48)54-37-34(50-7)29(44)25(42)17-53-37/h19-37,41-48H,8-18H2,1-7H3/t20-,21-,22+,23?,24-,25-,26-,27?,28+,29+,30-,31?,32-,33+,34-,35?,36-,37+,38+,39-,40+/m1/s1
• InChIKey: QKPTUNRIFBHQSX-HGGBBSSGSA-N
• XLogP: 0.95
• TPSA: 217.22 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	774.99
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	8
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,6R,8S,10S,13R,16R,17R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-17-[(2R,5S)-5-[[(2R,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxymethyl]-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol?

The IUPAC name of (3S,6R,8S,10S,13R,16R,17R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-17-[(2R,5S)-5-[[(2R,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxymethyl]-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol (CID 42617512) is (3S,6R,8S,10S,13R,16R,17R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-17-[(2R,5S)-5-[[(2R,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxymethyl]-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol.

What is the SMILES notation for (3S,6R,8S,10S,13R,16R,17R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-17-[(2R,5S)-5-[[(2R,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxymethyl]-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol?

The canonical SMILES for (3S,6R,8S,10S,13R,16R,17R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-17-[(2R,5S)-5-[[(2R,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxymethyl]-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol is CO[C@@H]1[C@@H](O)[C@H](OC[C@@H](CC[C@@H](C)[C@H]2[C@@H](O)C(O)C3[C@]4(O)C[C@@H](O)C5C[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6OC)CC[C@]5(C)C4CC[C@@]32C)C(C)C)OC[C@H]1O.

What is the InChIKey of (3S,6R,8S,10S,13R,16R,17R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-17-[(2R,5S)-5-[[(2R,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxymethyl]-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol?

The InChIKey is QKPTUNRIFBHQSX-HGGBBSSGSA-N. The full InChI is InChI=1S/C40H70O14/c1-19(2)21(16-51-36-32(47)33(49-6)26(43)18-52-36)9-8-20(3)28-30(45)31(46)35-39(28,5)13-11-27-38(4)12-10-22(14-23(38)24(41)15-40(27,35)48)54-37-34(50-7)29(44)25(42)17-53-37/h19-37,41-48H,8-18H2,1-7H3/t20-,21-,22+,23?,24-,25-,26-,27?,28+,29+,30-,31?,32-,33+,34-,35?,36-,37+,38+,39-,40+/m1/s1.

What are the key properties of (3S,6R,8S,10S,13R,16R,17R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-17-[(2R,5S)-5-[[(2R,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxymethyl]-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol?

(3S,6R,8S,10S,13R,16R,17R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-17-[(2R,5S)-5-[[(2R,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxymethyl]-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol has a molecular weight of 774.99 g/mol, XLogP of 0.95, 12 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R,8S,10S,13R,16R,17R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-17-[(2R,5S)-5-[[(2R,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxymethyl]-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol is sourced from PubChem (CID 42617512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).