[(3R,4S,6R)-6-[[10,13-dimethyl-17-[(2S,6S)-6-methyl-3-oxo-7-[(2R,4S,5S)-3,4,5-tribenzoyloxy-6-ethyloxan-2-yl]oxyheptan-2-yl]-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-5-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]methyl benzoate

C80H104O16 — CID 58173943

About [(3R,4S,6R)-6-[[10,13-dimethyl-17-[(2S,6S)-6-methyl-3-oxo-7-[(2R,4S,5S)-3,4,5-tribenzoyloxy-6-ethyloxan-2-yl]oxyheptan-2-yl]-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-5-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]methyl benzoate

[(3R,4S,6R)-6-[[10,13-dimethyl-17-[(2S,6S)-6-methyl-3-oxo-7-[(2R,4S,5S)-3,4,5-tribenzoyloxy-6-ethyloxan-2-yl]oxyheptan-2-yl]-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-5-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]methyl benzoate (PubChem CID 58173943) has the molecular formula C80H104O16 and a molecular weight of 1321.70 g/mol. Its IUPAC name is [(3R,4S,6R)-6-[[10,13-dimethyl-17-[(2S,6S)-6-methyl-3-oxo-7-[(2R,4S,5S)-3,4,5-tribenzoyloxy-6-ethyloxan-2-yl]oxyheptan-2-yl]-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-5-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(3R,4S,6R)-6-[[10,13-dimethyl-17-[(2S,6S)-6-methyl-3-oxo-7-[(2R,4S,5S)-3,4,5-tribenzoyloxy-6-ethyloxan-2-yl]oxyheptan-2-yl]-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-5-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]methyl benzoate
• PubChem CID: 58173943
• Molecular Formula: C80H104O16
• Molecular Weight: 1321.70 g/mol
• Exact Mass: 1320.73
• IUPAC Name: [(3R,4S,6R)-6-[[10,13-dimethyl-17-[(2S,6S)-6-methyl-3-oxo-7-[(2R,4S,5S)-3,4,5-tribenzoyloxy-6-ethyloxan-2-yl]oxyheptan-2-yl]-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-5-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]methyl benzoate
• SMILES: CCC1O[C@@H](OC2[C@H](OC3CCC4(C)C(CCC5C4CCC4(C)C5CC(=O)C4[C@H](C)C(=O)CC[C@H](C)CO[C@@H]4OC(CC)[C@H](OC(=O)c5ccccc5)[C@H](OC(=O)c5ccccc5)C4OC(=O)c4ccccc4)C3)OC(COC(=O)c3ccccc3)[C@H](C)[C@@H]2C)C(C)[C@@H](C)[C@H]1C
• InChI: InChI=1S/C80H104O16/c1-12-64-48(5)47(4)51(8)76(90-64)96-68-50(7)49(6)66(45-87-72(83)53-26-18-14-19-27-53)92-78(68)89-58-38-40-79(10)57(42-58)35-36-59-60(79)39-41-80(11)61(59)43-63(82)67(80)52(9)62(81)37-34-46(3)44-88-77-71(95-75(86)56-32-24-17-25-33-56)70(94-74(85)55-30-22-16-23-31-55)69(65(13-2)91-77)93-73(84)54-28-20-15-21-29-54/h14-33,46-52,57-61,64-71,76-78H,12-13,34-45H2,1-11H3/t46-,47-,48+,49+,50-,51?,52+,57?,58?,59?,60?,61?,64?,65?,66?,67?,68?,69-,70-,71?,76-,77+,78+,79?,80?/m0/s1
• InChIKey: VCIANVJDIQNSQF-NGJYUAOISA-N
• XLogP: 14.94
• TPSA: 194.72 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 23
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1321.70
LogP ≤ 5	14.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,6R)-6-[[10,13-dimethyl-17-[(2S,6S)-6-methyl-3-oxo-7-[(2R,4S,5S)-3,4,5-tribenzoyloxy-6-ethyloxan-2-yl]oxyheptan-2-yl]-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-5-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]methyl benzoate?

The IUPAC name of [(3R,4S,6R)-6-[[10,13-dimethyl-17-[(2S,6S)-6-methyl-3-oxo-7-[(2R,4S,5S)-3,4,5-tribenzoyloxy-6-ethyloxan-2-yl]oxyheptan-2-yl]-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-5-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]methyl benzoate (CID 58173943) is [(3R,4S,6R)-6-[[10,13-dimethyl-17-[(2S,6S)-6-methyl-3-oxo-7-[(2R,4S,5S)-3,4,5-tribenzoyloxy-6-ethyloxan-2-yl]oxyheptan-2-yl]-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-5-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]methyl benzoate.

What is the SMILES notation for [(3R,4S,6R)-6-[[10,13-dimethyl-17-[(2S,6S)-6-methyl-3-oxo-7-[(2R,4S,5S)-3,4,5-tribenzoyloxy-6-ethyloxan-2-yl]oxyheptan-2-yl]-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-5-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]methyl benzoate?

The canonical SMILES for [(3R,4S,6R)-6-[[10,13-dimethyl-17-[(2S,6S)-6-methyl-3-oxo-7-[(2R,4S,5S)-3,4,5-tribenzoyloxy-6-ethyloxan-2-yl]oxyheptan-2-yl]-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-5-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]methyl benzoate is CCC1O[C@@H](OC2[C@H](OC3CCC4(C)C(CCC5C4CCC4(C)C5CC(=O)C4[C@H](C)C(=O)CC[C@H](C)CO[C@@H]4OC(CC)[C@H](OC(=O)c5ccccc5)[C@H](OC(=O)c5ccccc5)C4OC(=O)c4ccccc4)C3)OC(COC(=O)c3ccccc3)[C@H](C)[C@@H]2C)C(C)[C@@H](C)[C@H]1C.

What is the InChIKey of [(3R,4S,6R)-6-[[10,13-dimethyl-17-[(2S,6S)-6-methyl-3-oxo-7-[(2R,4S,5S)-3,4,5-tribenzoyloxy-6-ethyloxan-2-yl]oxyheptan-2-yl]-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-5-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]methyl benzoate?

The InChIKey is VCIANVJDIQNSQF-NGJYUAOISA-N. The full InChI is InChI=1S/C80H104O16/c1-12-64-48(5)47(4)51(8)76(90-64)96-68-50(7)49(6)66(45-87-72(83)53-26-18-14-19-27-53)92-78(68)89-58-38-40-79(10)57(42-58)35-36-59-60(79)39-41-80(11)61(59)43-63(82)67(80)52(9)62(81)37-34-46(3)44-88-77-71(95-75(86)56-32-24-17-25-33-56)70(94-74(85)55-30-22-16-23-31-55)69(65(13-2)91-77)93-73(84)54-28-20-15-21-29-54/h14-33,46-52,57-61,64-71,76-78H,12-13,34-45H2,1-11H3/t46-,47-,48+,49+,50-,51?,52+,57?,58?,59?,60?,61?,64?,65?,66?,67?,68?,69-,70-,71?,76-,77+,78+,79?,80?/m0/s1.

What are the key properties of [(3R,4S,6R)-6-[[10,13-dimethyl-17-[(2S,6S)-6-methyl-3-oxo-7-[(2R,4S,5S)-3,4,5-tribenzoyloxy-6-ethyloxan-2-yl]oxyheptan-2-yl]-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-5-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]methyl benzoate?

[(3R,4S,6R)-6-[[10,13-dimethyl-17-[(2S,6S)-6-methyl-3-oxo-7-[(2R,4S,5S)-3,4,5-tribenzoyloxy-6-ethyloxan-2-yl]oxyheptan-2-yl]-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-5-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]methyl benzoate has a molecular weight of 1321.70 g/mol, XLogP of 14.94, 23 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,6R)-6-[[10,13-dimethyl-17-[(2S,6S)-6-methyl-3-oxo-7-[(2R,4S,5S)-3,4,5-tribenzoyloxy-6-ethyloxan-2-yl]oxyheptan-2-yl]-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-5-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]methyl benzoate is sourced from PubChem (CID 58173943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).