3-[(3S,10S,12S,13S,14S,17R)-3-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-[(4-butan-2-yl-2-methyl-1,4-oxazepan-7-yl)oxy]-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-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

C45H73NO12 — CID 155802663

About 3-[(3S,10S,12S,13S,14S,17R)-3-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-[(4-butan-2-yl-2-methyl-1,4-oxazepan-7-yl)oxy]-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-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,10S,12S,13S,14S,17R)-3-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-[(4-butan-2-yl-2-methyl-1,4-oxazepan-7-yl)oxy]-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-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 155802663) has the molecular formula C45H73NO12 and a molecular weight of 820.07 g/mol. Its IUPAC name is 3-[(3S,10S,12S,13S,14S,17R)-3-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-[(4-butan-2-yl-2-methyl-1,4-oxazepan-7-yl)oxy]-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-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,10S,12S,13S,14S,17R)-3-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-[(4-butan-2-yl-2-methyl-1,4-oxazepan-7-yl)oxy]-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-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: 155802663
• Molecular Formula: C45H73NO12
• Molecular Weight: 820.07 g/mol
• Exact Mass: 819.51
• IUPAC Name: 3-[(3S,10S,12S,13S,14S,17R)-3-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-[(4-butan-2-yl-2-methyl-1,4-oxazepan-7-yl)oxy]-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-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: CCC(C)N1CCC(O[C@@H]2[C@H](C)O[C@@H](O[C@@H]3[C@H](C)O[C@@H](O[C@H]4CC[C@@]5(C)C(CCC6C5C[C@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)C[C@@H]3O)C[C@@H]2O)OC(C)C1
• InChI: InChI=1S/C45H73NO12/c1-8-24(2)46-16-13-38(53-25(3)22-46)57-41-26(4)55-40(21-35(41)48)58-42-27(5)54-39(20-34(42)47)56-30-11-14-43(6)29(18-30)9-10-32-33(43)19-36(49)44(7)31(12-15-45(32,44)51)28-17-37(50)52-23-28/h17,24-27,29-36,38-42,47-49,51H,8-16,18-23H2,1-7H3/t24?,25?,26-,27-,29?,30-,31+,32?,33?,34-,35-,36-,38?,39-,40-,41+,42+,43-,44-,45-/m0/s1
• InChIKey: SIOAVHLOCSFVAJ-DLVJDMJTSA-N
• XLogP: 4.60
• TPSA: 165.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.07
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,10S,12S,13S,14S,17R)-3-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-[(4-butan-2-yl-2-methyl-1,4-oxazepan-7-yl)oxy]-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-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,10S,12S,13S,14S,17R)-3-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-[(4-butan-2-yl-2-methyl-1,4-oxazepan-7-yl)oxy]-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-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 155802663) is 3-[(3S,10S,12S,13S,14S,17R)-3-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-[(4-butan-2-yl-2-methyl-1,4-oxazepan-7-yl)oxy]-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-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,10S,12S,13S,14S,17R)-3-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-[(4-butan-2-yl-2-methyl-1,4-oxazepan-7-yl)oxy]-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-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,10S,12S,13S,14S,17R)-3-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-[(4-butan-2-yl-2-methyl-1,4-oxazepan-7-yl)oxy]-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-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 CCC(C)N1CCC(O[C@@H]2[C@H](C)O[C@@H](O[C@@H]3[C@H](C)O[C@@H](O[C@H]4CC[C@@]5(C)C(CCC6C5C[C@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)C[C@@H]3O)C[C@@H]2O)OC(C)C1.

What is the InChIKey of 3-[(3S,10S,12S,13S,14S,17R)-3-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-[(4-butan-2-yl-2-methyl-1,4-oxazepan-7-yl)oxy]-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-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 SIOAVHLOCSFVAJ-DLVJDMJTSA-N. The full InChI is InChI=1S/C45H73NO12/c1-8-24(2)46-16-13-38(53-25(3)22-46)57-41-26(4)55-40(21-35(41)48)58-42-27(5)54-39(20-34(42)47)56-30-11-14-43(6)29(18-30)9-10-32-33(43)19-36(49)44(7)31(12-15-45(32,44)51)28-17-37(50)52-23-28/h17,24-27,29-36,38-42,47-49,51H,8-16,18-23H2,1-7H3/t24?,25?,26-,27-,29?,30-,31+,32?,33?,34-,35-,36-,38?,39-,40-,41+,42+,43-,44-,45-/m0/s1.

What are the key properties of 3-[(3S,10S,12S,13S,14S,17R)-3-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-[(4-butan-2-yl-2-methyl-1,4-oxazepan-7-yl)oxy]-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-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,10S,12S,13S,14S,17R)-3-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-[(4-butan-2-yl-2-methyl-1,4-oxazepan-7-yl)oxy]-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-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 820.07 g/mol, XLogP of 4.60, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,10S,12S,13S,14S,17R)-3-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-[(4-butan-2-yl-2-methyl-1,4-oxazepan-7-yl)oxy]-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-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 155802663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).