3-[(3S,5S,8R,14S,17R)-3-[(3S,4S)-4-[[(4S,5R)-5-[[(4S,5R)-4,5-dihydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxy]-4-hydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

C39H56O16 — CID 121432043

About 3-[(3S,5S,8R,14S,17R)-3-[(3S,4S)-4-[[(4S,5R)-5-[[(4S,5R)-4,5-dihydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxy]-4-hydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

3-[(3S,5S,8R,14S,17R)-3-[(3S,4S)-4-[[(4S,5R)-5-[[(4S,5R)-4,5-dihydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxy]-4-hydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one (PubChem CID 121432043) has the molecular formula C39H56O16 and a molecular weight of 780.86 g/mol. Its IUPAC name is 3-[(3S,5S,8R,14S,17R)-3-[(3S,4S)-4-[[(4S,5R)-5-[[(4S,5R)-4,5-dihydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxy]-4-hydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one.

Molecular Properties

• Compound Name: 3-[(3S,5S,8R,14S,17R)-3-[(3S,4S)-4-[[(4S,5R)-5-[[(4S,5R)-4,5-dihydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxy]-4-hydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
• PubChem CID: 121432043
• Molecular Formula: C39H56O16
• Molecular Weight: 780.86 g/mol
• Exact Mass: 780.36
• IUPAC Name: 3-[(3S,5S,8R,14S,17R)-3-[(3S,4S)-4-[[(4S,5R)-5-[[(4S,5R)-4,5-dihydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxy]-4-hydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
• SMILES: CC1OC(O[C@H]2CCC3(C)C4CCC5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@H]3C2)[C@@H](O)[C@@H](OC2OC3OC3[C@H](OC3OC4OC4[C@H](O)[C@@H]3O)[C@@H]2O)C1O
• InChI: InChI=1S/C39H56O16/c1-15-23(41)28(50-34-27(45)29(31-36(53-31)55-34)51-32-25(43)24(42)30-35(52-30)54-32)26(44)33(48-15)49-18-6-9-37(2)17(13-18)4-5-21-20(37)7-10-38(3)19(8-11-39(21,38)46)16-12-22(40)47-14-16/h12,15,17-21,23-36,41-46H,4-11,13-14H2,1-3H3/t15?,17-,18-,19+,20?,21+,23?,24+,25-,26-,27-,28-,29+,30?,31?,32?,33?,34?,35?,36?,37?,38?,39-/m0/s1
• InChIKey: OWFLOSMPMQGBGG-ZMSXUTCJSA-N
• XLogP: 0.11
• TPSA: 228.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	780.86
LogP ≤ 5	0.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,5S,8R,14S,17R)-3-[(3S,4S)-4-[[(4S,5R)-5-[[(4S,5R)-4,5-dihydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxy]-4-hydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?

The IUPAC name of 3-[(3S,5S,8R,14S,17R)-3-[(3S,4S)-4-[[(4S,5R)-5-[[(4S,5R)-4,5-dihydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxy]-4-hydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one (CID 121432043) is 3-[(3S,5S,8R,14S,17R)-3-[(3S,4S)-4-[[(4S,5R)-5-[[(4S,5R)-4,5-dihydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxy]-4-hydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one.

What is the SMILES notation for 3-[(3S,5S,8R,14S,17R)-3-[(3S,4S)-4-[[(4S,5R)-5-[[(4S,5R)-4,5-dihydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxy]-4-hydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?

The canonical SMILES for 3-[(3S,5S,8R,14S,17R)-3-[(3S,4S)-4-[[(4S,5R)-5-[[(4S,5R)-4,5-dihydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxy]-4-hydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one is CC1OC(O[C@H]2CCC3(C)C4CCC5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@H]3C2)[C@@H](O)[C@@H](OC2OC3OC3[C@H](OC3OC4OC4[C@H](O)[C@@H]3O)[C@@H]2O)C1O.

What is the InChIKey of 3-[(3S,5S,8R,14S,17R)-3-[(3S,4S)-4-[[(4S,5R)-5-[[(4S,5R)-4,5-dihydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxy]-4-hydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?

The InChIKey is OWFLOSMPMQGBGG-ZMSXUTCJSA-N. The full InChI is InChI=1S/C39H56O16/c1-15-23(41)28(50-34-27(45)29(31-36(53-31)55-34)51-32-25(43)24(42)30-35(52-30)54-32)26(44)33(48-15)49-18-6-9-37(2)17(13-18)4-5-21-20(37)7-10-38(3)19(8-11-39(21,38)46)16-12-22(40)47-14-16/h12,15,17-21,23-36,41-46H,4-11,13-14H2,1-3H3/t15?,17-,18-,19+,20?,21+,23?,24+,25-,26-,27-,28-,29+,30?,31?,32?,33?,34?,35?,36?,37?,38?,39-/m0/s1.

What are the key properties of 3-[(3S,5S,8R,14S,17R)-3-[(3S,4S)-4-[[(4S,5R)-5-[[(4S,5R)-4,5-dihydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxy]-4-hydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?

3-[(3S,5S,8R,14S,17R)-3-[(3S,4S)-4-[[(4S,5R)-5-[[(4S,5R)-4,5-dihydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxy]-4-hydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one has a molecular weight of 780.86 g/mol, XLogP of 0.11, 7 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,5S,8R,14S,17R)-3-[(3S,4S)-4-[[(4S,5R)-5-[[(4S,5R)-4,5-dihydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxy]-4-hydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one is sourced from PubChem (CID 121432043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).