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

C40H70O14 — CID 163143257

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

(3S,6S,8S,10S,13R,15S,16R,17R)-17-[(2R,5R)-5-[2-[(2S,3S,4R,5S)-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxyethyl]-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15,16-pentol (PubChem CID 163143257) has the molecular formula C40H70O14 and a molecular weight of 774.99 g/mol. Its IUPAC name is (3S,6S,8S,10S,13R,15S,16R,17R)-17-[(2R,5R)-5-[2-[(2S,3S,4R,5S)-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxyethyl]-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15,16-pentol.

Molecular Properties

• Compound Name: (3S,6S,8S,10S,13R,15S,16R,17R)-17-[(2R,5R)-5-[2-[(2S,3S,4R,5S)-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxyethyl]-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15,16-pentol
• PubChem CID: 163143257
• Molecular Formula: C40H70O14
• Molecular Weight: 774.99 g/mol
• Exact Mass: 774.48
• IUPAC Name: (3S,6S,8S,10S,13R,15S,16R,17R)-17-[(2R,5R)-5-[2-[(2S,3S,4R,5S)-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxyethyl]-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15,16-pentol
• SMILES: CO[C@@H]1CO[C@@H](O[C@@H]2[C@@H](OCC[C@@H](CC[C@@H](C)[C@H]3[C@@H](O)C(O)C4[C@]5(O)C[C@H](O)C6C[C@@H](O)CC[C@]6(C)C5CC[C@@]43C)C(C)C)OC[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C40H70O14/c1-19(2)21(11-14-51-37-34(29(44)25(43)17-52-37)54-36-33(48)30(45)26(50-6)18-53-36)8-7-20(3)28-31(46)32(47)35-39(28,5)13-10-27-38(4)12-9-22(41)15-23(38)24(42)16-40(27,35)49/h19-37,41-49H,7-18H2,1-6H3/t20-,21-,22+,23?,24+,25+,26-,27?,28+,29-,30+,31-,32?,33-,34+,35?,36+,37+,38+,39-,40+/m1/s1
• InChIKey: KOXDDRSITYTXEH-WDPOPDRPSA-N
• XLogP: 0.69
• TPSA: 228.22 Ų
• H-Bond Donors: 9
• 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	0.69
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of (3S,6S,8S,10S,13R,15S,16R,17R)-17-[(2R,5R)-5-[2-[(2S,3S,4R,5S)-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxyethyl]-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15,16-pentol (CID 163143257) is (3S,6S,8S,10S,13R,15S,16R,17R)-17-[(2R,5R)-5-[2-[(2S,3S,4R,5S)-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxyethyl]-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15,16-pentol.

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

The canonical SMILES for (3S,6S,8S,10S,13R,15S,16R,17R)-17-[(2R,5R)-5-[2-[(2S,3S,4R,5S)-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxyethyl]-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15,16-pentol is CO[C@@H]1CO[C@@H](O[C@@H]2[C@@H](OCC[C@@H](CC[C@@H](C)[C@H]3[C@@H](O)C(O)C4[C@]5(O)C[C@H](O)C6C[C@@H](O)CC[C@]6(C)C5CC[C@@]43C)C(C)C)OC[C@H](O)[C@H]2O)[C@H](O)[C@H]1O.

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

The InChIKey is KOXDDRSITYTXEH-WDPOPDRPSA-N. The full InChI is InChI=1S/C40H70O14/c1-19(2)21(11-14-51-37-34(29(44)25(43)17-52-37)54-36-33(48)30(45)26(50-6)18-53-36)8-7-20(3)28-31(46)32(47)35-39(28,5)13-10-27-38(4)12-9-22(41)15-23(38)24(42)16-40(27,35)49/h19-37,41-49H,7-18H2,1-6H3/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,6S,8S,10S,13R,15S,16R,17R)-17-[(2R,5R)-5-[2-[(2S,3S,4R,5S)-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxyethyl]-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15,16-pentol?

(3S,6S,8S,10S,13R,15S,16R,17R)-17-[(2R,5R)-5-[2-[(2S,3S,4R,5S)-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxyethyl]-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15,16-pentol has a molecular weight of 774.99 g/mol, XLogP of 0.69, 12 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,8S,10S,13R,15S,16R,17R)-17-[(2R,5R)-5-[2-[(2S,3S,4R,5S)-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxyethyl]-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15,16-pentol is sourced from PubChem (CID 163143257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).