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

C40H66O14 — CID 102402938

About (3S,6R,8S,9R,10R,13R,14S,15R,16R,17R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-17-[(E,2R,5R,6S)-5-ethyl-6-methyl-7-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhept-3-en-2-yl]-10,13-dimethyl-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-17-[(E,2R,5R,6S)-5-ethyl-6-methyl-7-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhept-3-en-2-yl]-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol (PubChem CID 102402938) 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-17-[(E,2R,5R,6S)-5-ethyl-6-methyl-7-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhept-3-en-2-yl]-10,13-dimethyl-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-17-[(E,2R,5R,6S)-5-ethyl-6-methyl-7-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhept-3-en-2-yl]-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol
• PubChem CID: 102402938
• 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-17-[(E,2R,5R,6S)-5-ethyl-6-methyl-7-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhept-3-en-2-yl]-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol
• SMILES: CC[C@H](/C=C/[C@@H](C)[C@H]1[C@@H](O)[C@H](O)[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(O)C[C@@H](O)C2=C[C@@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3OC)CC[C@@]21C)[C@H](C)CO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C40H66O14/c1-7-21(20(3)16-51-36-33(48)29(44)25(42)17-52-36)9-8-19(2)28-31(46)32(47)35-39(28,5)13-11-27-38(4)12-10-22(14-23(38)24(41)15-40(27,35)49)54-37-34(50-6)30(45)26(43)18-53-37/h8-9,14,19-22,24-37,41-49H,7,10-13,15-18H2,1-6H3/b9-8+/t19-,20-,21-,22+,24-,25-,26-,27-,28+,29+,30+,31-,32+,33-,34-,35-,36-,37+,38+,39-,40+/m1/s1
• InChIKey: LGIFXCQRVFKRIO-GUXPAXQKSA-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-17-[(E,2R,5R,6S)-5-ethyl-6-methyl-7-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhept-3-en-2-yl]-10,13-dimethyl-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-17-[(E,2R,5R,6S)-5-ethyl-6-methyl-7-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhept-3-en-2-yl]-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol (CID 102402938) is (3S,6R,8S,9R,10R,13R,14S,15R,16R,17R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-17-[(E,2R,5R,6S)-5-ethyl-6-methyl-7-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhept-3-en-2-yl]-10,13-dimethyl-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-17-[(E,2R,5R,6S)-5-ethyl-6-methyl-7-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhept-3-en-2-yl]-10,13-dimethyl-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-17-[(E,2R,5R,6S)-5-ethyl-6-methyl-7-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhept-3-en-2-yl]-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol is CC[C@H](/C=C/[C@@H](C)[C@H]1[C@@H](O)[C@H](O)[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(O)C[C@@H](O)C2=C[C@@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3OC)CC[C@@]21C)[C@H](C)CO[C@@H]1OC[C@@H](O)[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-17-[(E,2R,5R,6S)-5-ethyl-6-methyl-7-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhept-3-en-2-yl]-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol?

The InChIKey is LGIFXCQRVFKRIO-GUXPAXQKSA-N. The full InChI is InChI=1S/C40H66O14/c1-7-21(20(3)16-51-36-33(48)29(44)25(42)17-52-36)9-8-19(2)28-31(46)32(47)35-39(28,5)13-11-27-38(4)12-10-22(14-23(38)24(41)15-40(27,35)49)54-37-34(50-6)30(45)26(43)18-53-37/h8-9,14,19-22,24-37,41-49H,7,10-13,15-18H2,1-6H3/b9-8+/t19-,20-,21-,22+,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,9R,10R,13R,14S,15R,16R,17R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-17-[(E,2R,5R,6S)-5-ethyl-6-methyl-7-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhept-3-en-2-yl]-10,13-dimethyl-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-17-[(E,2R,5R,6S)-5-ethyl-6-methyl-7-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhept-3-en-2-yl]-10,13-dimethyl-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-17-[(E,2R,5R,6S)-5-ethyl-6-methyl-7-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhept-3-en-2-yl]-10,13-dimethyl-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 102402938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).