[(3R,6S)-3,4,5-triacetyloxy-6-[(2S)-2-[(3S,8R,10R,14R)-3-acetyloxy-4,4,8,10,14-pentamethyl-12-oxo-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxyoxan-2-yl]methyl acetate

C46H70O13 — CID 163477588

About [(3R,6S)-3,4,5-triacetyloxy-6-[(2S)-2-[(3S,8R,10R,14R)-3-acetyloxy-4,4,8,10,14-pentamethyl-12-oxo-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxyoxan-2-yl]methyl acetate

[(3R,6S)-3,4,5-triacetyloxy-6-[(2S)-2-[(3S,8R,10R,14R)-3-acetyloxy-4,4,8,10,14-pentamethyl-12-oxo-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 163477588) has the molecular formula C46H70O13 and a molecular weight of 831.05 g/mol. Its IUPAC name is [(3R,6S)-3,4,5-triacetyloxy-6-[(2S)-2-[(3S,8R,10R,14R)-3-acetyloxy-4,4,8,10,14-pentamethyl-12-oxo-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(3R,6S)-3,4,5-triacetyloxy-6-[(2S)-2-[(3S,8R,10R,14R)-3-acetyloxy-4,4,8,10,14-pentamethyl-12-oxo-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 163477588
• Molecular Formula: C46H70O13
• Molecular Weight: 831.05 g/mol
• Exact Mass: 830.48
• IUPAC Name: [(3R,6S)-3,4,5-triacetyloxy-6-[(2S)-2-[(3S,8R,10R,14R)-3-acetyloxy-4,4,8,10,14-pentamethyl-12-oxo-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1O[C@@H](O[C@@](C)(CCC=C(C)C)C2CC[C@]3(C)C2C(=O)CC2[C@@]4(C)CC[C@H](OC(C)=O)C(C)(C)C4CC[C@]23C)C(OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C46H70O13/c1-25(2)15-14-19-46(13,59-41-40(57-30(7)51)39(56-29(6)50)38(55-28(5)49)33(58-41)24-53-26(3)47)31-16-21-45(12)37(31)32(52)23-35-43(10)20-18-36(54-27(4)48)42(8,9)34(43)17-22-44(35,45)11/h15,31,33-41H,14,16-24H2,1-13H3/t31?,33?,34?,35?,36-,37?,38+,39?,40?,41-,43-,44+,45+,46-/m0/s1
• InChIKey: CBTUUKYADGUAJB-UOXDCNGJSA-N
• XLogP: 7.39
• TPSA: 167.03 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	831.05
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,6S)-3,4,5-triacetyloxy-6-[(2S)-2-[(3S,8R,10R,14R)-3-acetyloxy-4,4,8,10,14-pentamethyl-12-oxo-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxyoxan-2-yl]methyl acetate?

The IUPAC name of [(3R,6S)-3,4,5-triacetyloxy-6-[(2S)-2-[(3S,8R,10R,14R)-3-acetyloxy-4,4,8,10,14-pentamethyl-12-oxo-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxyoxan-2-yl]methyl acetate (CID 163477588) is [(3R,6S)-3,4,5-triacetyloxy-6-[(2S)-2-[(3S,8R,10R,14R)-3-acetyloxy-4,4,8,10,14-pentamethyl-12-oxo-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(3R,6S)-3,4,5-triacetyloxy-6-[(2S)-2-[(3S,8R,10R,14R)-3-acetyloxy-4,4,8,10,14-pentamethyl-12-oxo-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(3R,6S)-3,4,5-triacetyloxy-6-[(2S)-2-[(3S,8R,10R,14R)-3-acetyloxy-4,4,8,10,14-pentamethyl-12-oxo-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OCC1O[C@@H](O[C@@](C)(CCC=C(C)C)C2CC[C@]3(C)C2C(=O)CC2[C@@]4(C)CC[C@H](OC(C)=O)C(C)(C)C4CC[C@]23C)C(OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(3R,6S)-3,4,5-triacetyloxy-6-[(2S)-2-[(3S,8R,10R,14R)-3-acetyloxy-4,4,8,10,14-pentamethyl-12-oxo-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxyoxan-2-yl]methyl acetate?

The InChIKey is CBTUUKYADGUAJB-UOXDCNGJSA-N. The full InChI is InChI=1S/C46H70O13/c1-25(2)15-14-19-46(13,59-41-40(57-30(7)51)39(56-29(6)50)38(55-28(5)49)33(58-41)24-53-26(3)47)31-16-21-45(12)37(31)32(52)23-35-43(10)20-18-36(54-27(4)48)42(8,9)34(43)17-22-44(35,45)11/h15,31,33-41H,14,16-24H2,1-13H3/t31?,33?,34?,35?,36-,37?,38+,39?,40?,41-,43-,44+,45+,46-/m0/s1.

What are the key properties of [(3R,6S)-3,4,5-triacetyloxy-6-[(2S)-2-[(3S,8R,10R,14R)-3-acetyloxy-4,4,8,10,14-pentamethyl-12-oxo-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxyoxan-2-yl]methyl acetate?

[(3R,6S)-3,4,5-triacetyloxy-6-[(2S)-2-[(3S,8R,10R,14R)-3-acetyloxy-4,4,8,10,14-pentamethyl-12-oxo-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 831.05 g/mol, XLogP of 7.39, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,6S)-3,4,5-triacetyloxy-6-[(2S)-2-[(3S,8R,10R,14R)-3-acetyloxy-4,4,8,10,14-pentamethyl-12-oxo-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 163477588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).