[(3S,8S,9S,10R,11S,12S,13S,14R,17S)-17-acetyl-3-[(2R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]-8,14-dihydroxy-10,13-dimethyl-12-[(E)-2-methylbut-2-enoyl]oxy-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl] benzoate

C47H66O14 — CID 177479722

About [(3S,8S,9S,10R,11S,12S,13S,14R,17S)-17-acetyl-3-[(2R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]-8,14-dihydroxy-10,13-dimethyl-12-[(E)-2-methylbut-2-enoyl]oxy-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl] benzoate

[(3S,8S,9S,10R,11S,12S,13S,14R,17S)-17-acetyl-3-[(2R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]-8,14-dihydroxy-10,13-dimethyl-12-[(E)-2-methylbut-2-enoyl]oxy-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl] benzoate (PubChem CID 177479722) has the molecular formula C47H66O14 and a molecular weight of 855.03 g/mol. Its IUPAC name is [(3S,8S,9S,10R,11S,12S,13S,14R,17S)-17-acetyl-3-[(2R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]-8,14-dihydroxy-10,13-dimethyl-12-[(E)-2-methylbut-2-enoyl]oxy-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl] benzoate.

Molecular Properties

• Compound Name: [(3S,8S,9S,10R,11S,12S,13S,14R,17S)-17-acetyl-3-[(2R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]-8,14-dihydroxy-10,13-dimethyl-12-[(E)-2-methylbut-2-enoyl]oxy-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl] benzoate
• PubChem CID: 177479722
• Molecular Formula: C47H66O14
• Molecular Weight: 855.03 g/mol
• Exact Mass: 854.45
• IUPAC Name: [(3S,8S,9S,10R,11S,12S,13S,14R,17S)-17-acetyl-3-[(2R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]-8,14-dihydroxy-10,13-dimethyl-12-[(E)-2-methylbut-2-enoyl]oxy-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl] benzoate
• SMILES: C/C=C(\C)C(=O)O[C@@H]1[C@@H](OC(=O)c2ccccc2)[C@@H]2[C@@]3(C)CC[C@H]([C@H]4C[C@@H](OC)[C@H](O[C@@H]5O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]5O)[C@@H](C)O4)CC3=CC[C@@]2(O)[C@@]2(O)CC[C@H](C(C)=O)[C@@]12C
• InChI: InChI=1S/C47H66O14/c1-10-24(2)41(51)61-40-38(59-42(52)28-14-12-11-13-15-28)39-44(6)19-16-29(22-30(44)17-20-46(39,53)47(54)21-18-31(25(3)48)45(40,47)7)32-23-33(55-8)36(27(5)57-32)60-43-35(50)37(56-9)34(49)26(4)58-43/h10-15,17,26-27,29,31-40,43,49-50,53-54H,16,18-23H2,1-9H3/b24-10+/t26-,27-,29+,31-,32-,33-,34-,35-,36-,37-,38+,39-,40-,43+,44+,45+,46+,47-/m1/s1
• InChIKey: LKLJMQWWILXOPJ-BLPMDJAESA-N
• XLogP: 4.38
• TPSA: 196.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.03
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,8S,9S,10R,11S,12S,13S,14R,17S)-17-acetyl-3-[(2R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]-8,14-dihydroxy-10,13-dimethyl-12-[(E)-2-methylbut-2-enoyl]oxy-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl] benzoate?

The IUPAC name of [(3S,8S,9S,10R,11S,12S,13S,14R,17S)-17-acetyl-3-[(2R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]-8,14-dihydroxy-10,13-dimethyl-12-[(E)-2-methylbut-2-enoyl]oxy-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl] benzoate (CID 177479722) is [(3S,8S,9S,10R,11S,12S,13S,14R,17S)-17-acetyl-3-[(2R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]-8,14-dihydroxy-10,13-dimethyl-12-[(E)-2-methylbut-2-enoyl]oxy-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl] benzoate.

What is the SMILES notation for [(3S,8S,9S,10R,11S,12S,13S,14R,17S)-17-acetyl-3-[(2R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]-8,14-dihydroxy-10,13-dimethyl-12-[(E)-2-methylbut-2-enoyl]oxy-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl] benzoate?

The canonical SMILES for [(3S,8S,9S,10R,11S,12S,13S,14R,17S)-17-acetyl-3-[(2R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]-8,14-dihydroxy-10,13-dimethyl-12-[(E)-2-methylbut-2-enoyl]oxy-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl] benzoate is C/C=C(\C)C(=O)O[C@@H]1[C@@H](OC(=O)c2ccccc2)[C@@H]2[C@@]3(C)CC[C@H]([C@H]4C[C@@H](OC)[C@H](O[C@@H]5O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]5O)[C@@H](C)O4)CC3=CC[C@@]2(O)[C@@]2(O)CC[C@H](C(C)=O)[C@@]12C.

What is the InChIKey of [(3S,8S,9S,10R,11S,12S,13S,14R,17S)-17-acetyl-3-[(2R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]-8,14-dihydroxy-10,13-dimethyl-12-[(E)-2-methylbut-2-enoyl]oxy-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl] benzoate?

The InChIKey is LKLJMQWWILXOPJ-BLPMDJAESA-N. The full InChI is InChI=1S/C47H66O14/c1-10-24(2)41(51)61-40-38(59-42(52)28-14-12-11-13-15-28)39-44(6)19-16-29(22-30(44)17-20-46(39,53)47(54)21-18-31(25(3)48)45(40,47)7)32-23-33(55-8)36(27(5)57-32)60-43-35(50)37(56-9)34(49)26(4)58-43/h10-15,17,26-27,29,31-40,43,49-50,53-54H,16,18-23H2,1-9H3/b24-10+/t26-,27-,29+,31-,32-,33-,34-,35-,36-,37-,38+,39-,40-,43+,44+,45+,46+,47-/m1/s1.

What are the key properties of [(3S,8S,9S,10R,11S,12S,13S,14R,17S)-17-acetyl-3-[(2R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]-8,14-dihydroxy-10,13-dimethyl-12-[(E)-2-methylbut-2-enoyl]oxy-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl] benzoate?

[(3S,8S,9S,10R,11S,12S,13S,14R,17S)-17-acetyl-3-[(2R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]-8,14-dihydroxy-10,13-dimethyl-12-[(E)-2-methylbut-2-enoyl]oxy-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl] benzoate has a molecular weight of 855.03 g/mol, XLogP of 4.38, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8S,9S,10R,11S,12S,13S,14R,17S)-17-acetyl-3-[(2R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]-8,14-dihydroxy-10,13-dimethyl-12-[(E)-2-methylbut-2-enoyl]oxy-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl] benzoate is sourced from PubChem (CID 177479722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).