(3S,6R,8S,9R,10R,13R,14S,15R,16R,17R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-10,13-dimethyl-17-[(E,2S,5R)-6-methyl-5-[2-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyethyl]hept-3-en-2-yl]-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol

C40H66O14 — CID 163104831

About (3S,6R,8S,9R,10R,13R,14S,15R,16R,17R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-10,13-dimethyl-17-[(E,2S,5R)-6-methyl-5-[2-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyethyl]hept-3-en-2-yl]-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol

(3S,6R,8S,9R,10R,13R,14S,15R,16R,17R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-10,13-dimethyl-17-[(E,2S,5R)-6-methyl-5-[2-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyethyl]hept-3-en-2-yl]-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol (PubChem CID 163104831) has the molecular formula C40H66O14 and a molecular weight of 770.95 g/mol. Its IUPAC name is (3S,6R,8S,9R,10R,13R,14S,15R,16R,17R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-10,13-dimethyl-17-[(E,2S,5R)-6-methyl-5-[2-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyethyl]hept-3-en-2-yl]-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol.

Molecular Properties

• Compound Name: (3S,6R,8S,9R,10R,13R,14S,15R,16R,17R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-10,13-dimethyl-17-[(E,2S,5R)-6-methyl-5-[2-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyethyl]hept-3-en-2-yl]-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol
• PubChem CID: 163104831
• Molecular Formula: C40H66O14
• Molecular Weight: 770.95 g/mol
• Exact Mass: 770.45
• IUPAC Name: (3S,6R,8S,9R,10R,13R,14S,15R,16R,17R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-10,13-dimethyl-17-[(E,2S,5R)-6-methyl-5-[2-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyethyl]hept-3-en-2-yl]-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol
• SMILES: CO[C@H]1[C@H](O[C@@H]2C=C3[C@H](O)C[C@@]4(O)[C@@H]5[C@@H](O)[C@H](O)[C@H]([C@@H](C)/C=C/[C@H](CCO[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)C(C)C)[C@@]5(C)CC[C@@H]4[C@@]3(C)CC2)OC[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C40H66O14/c1-19(2)21(11-14-51-36-33(48)29(44)25(42)17-52-36)8-7-20(3)28-31(46)32(47)35-39(28,5)13-10-27-38(4)12-9-22(15-23(38)24(41)16-40(27,35)49)54-37-34(50-6)30(45)26(43)18-53-37/h7-8,15,19-22,24-37,41-49H,9-14,16-18H2,1-6H3/b8-7+/t20-,21+,22-,24+,25+,26+,27+,28-,29-,30-,31+,32-,33+,34+,35+,36+,37-,38-,39+,40-/m0/s1
• InChIKey: LBTRIKYXBLFNPN-YRLOIYGOSA-N
• XLogP: 0.38
• TPSA: 228.22 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	770.95
LogP ≤ 5	0.38
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6R,8S,9R,10R,13R,14S,15R,16R,17R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-10,13-dimethyl-17-[(E,2S,5R)-6-methyl-5-[2-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyethyl]hept-3-en-2-yl]-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol?

The IUPAC name of (3S,6R,8S,9R,10R,13R,14S,15R,16R,17R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-10,13-dimethyl-17-[(E,2S,5R)-6-methyl-5-[2-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyethyl]hept-3-en-2-yl]-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol (CID 163104831) is (3S,6R,8S,9R,10R,13R,14S,15R,16R,17R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-10,13-dimethyl-17-[(E,2S,5R)-6-methyl-5-[2-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyethyl]hept-3-en-2-yl]-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol.

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

The canonical SMILES for (3S,6R,8S,9R,10R,13R,14S,15R,16R,17R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-10,13-dimethyl-17-[(E,2S,5R)-6-methyl-5-[2-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyethyl]hept-3-en-2-yl]-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol is CO[C@H]1[C@H](O[C@@H]2C=C3[C@H](O)C[C@@]4(O)[C@@H]5[C@@H](O)[C@H](O)[C@H]([C@@H](C)/C=C/[C@H](CCO[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)C(C)C)[C@@]5(C)CC[C@@H]4[C@@]3(C)CC2)OC[C@@H](O)[C@@H]1O.

What is the InChIKey of (3S,6R,8S,9R,10R,13R,14S,15R,16R,17R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-10,13-dimethyl-17-[(E,2S,5R)-6-methyl-5-[2-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyethyl]hept-3-en-2-yl]-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol?

The InChIKey is LBTRIKYXBLFNPN-YRLOIYGOSA-N. The full InChI is InChI=1S/C40H66O14/c1-19(2)21(11-14-51-36-33(48)29(44)25(42)17-52-36)8-7-20(3)28-31(46)32(47)35-39(28,5)13-10-27-38(4)12-9-22(15-23(38)24(41)16-40(27,35)49)54-37-34(50-6)30(45)26(43)18-53-37/h7-8,15,19-22,24-37,41-49H,9-14,16-18H2,1-6H3/b8-7+/t20-,21+,22-,24+,25+,26+,27+,28-,29-,30-,31+,32-,33+,34+,35+,36+,37-,38-,39+,40-/m0/s1.

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

(3S,6R,8S,9R,10R,13R,14S,15R,16R,17R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-10,13-dimethyl-17-[(E,2S,5R)-6-methyl-5-[2-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyethyl]hept-3-en-2-yl]-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol has a molecular weight of 770.95 g/mol, XLogP of 0.38, 11 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R,8S,9R,10R,13R,14S,15R,16R,17R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-10,13-dimethyl-17-[(E,2S,5R)-6-methyl-5-[2-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyethyl]hept-3-en-2-yl]-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol is sourced from PubChem (CID 163104831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).