[(3S,6R,8S,9R,10R,13R,14R,17R)-3-[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-8,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate

C38H54O16 — CID 10818959

About [(3S,6R,8S,9R,10R,13R,14R,17R)-3-[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-8,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate

[(3S,6R,8S,9R,10R,13R,14R,17R)-3-[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-8,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate (PubChem CID 10818959) has the molecular formula C38H54O16 and a molecular weight of 766.83 g/mol. Its IUPAC name is [(3S,6R,8S,9R,10R,13R,14R,17R)-3-[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-8,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate.

Molecular Properties

• Compound Name: [(3S,6R,8S,9R,10R,13R,14R,17R)-3-[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-8,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate
• PubChem CID: 10818959
• Molecular Formula: C38H54O16
• Molecular Weight: 766.83 g/mol
• Exact Mass: 766.34
• IUPAC Name: [(3S,6R,8S,9R,10R,13R,14R,17R)-3-[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-8,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate
• SMILES: CC(=O)O[C@@H]1C[C@]2(O)[C@H](CC[C@]3(C)[C@@H](c4ccc(=O)oc4)CC[C@@]32O)[C@@]2(C)CC[C@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]3O)C=C12
• InChI: InChI=1S/C38H54O16/c1-17-32(54-34-30(45)28(43)27(42)24(15-39)53-34)29(44)31(46)33(50-17)52-20-7-10-35(3)22(13-20)23(51-18(2)40)14-37(47)25(35)9-11-36(4)21(8-12-38(36,37)48)19-5-6-26(41)49-16-19/h5-6,13,16-17,20-21,23-25,27-34,39,42-48H,7-12,14-15H2,1-4H3/t17-,20-,21+,23+,24+,25+,27+,28-,29-,30+,31+,32-,33-,34-,35-,36+,37-,38+/m0/s1
• InChIKey: UQLIMNOWAULTPJ-ZHDVDOAZSA-N
• XLogP: -0.51
• TPSA: 255.27 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	766.83
LogP ≤ 5	-0.51
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,6R,8S,9R,10R,13R,14R,17R)-3-[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-8,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate?

The IUPAC name of [(3S,6R,8S,9R,10R,13R,14R,17R)-3-[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-8,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate (CID 10818959) is [(3S,6R,8S,9R,10R,13R,14R,17R)-3-[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-8,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate.

What is the SMILES notation for [(3S,6R,8S,9R,10R,13R,14R,17R)-3-[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-8,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate?

The canonical SMILES for [(3S,6R,8S,9R,10R,13R,14R,17R)-3-[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-8,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate is CC(=O)O[C@@H]1C[C@]2(O)[C@H](CC[C@]3(C)[C@@H](c4ccc(=O)oc4)CC[C@@]32O)[C@@]2(C)CC[C@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]3O)C=C12.

What is the InChIKey of [(3S,6R,8S,9R,10R,13R,14R,17R)-3-[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-8,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate?

The InChIKey is UQLIMNOWAULTPJ-ZHDVDOAZSA-N. The full InChI is InChI=1S/C38H54O16/c1-17-32(54-34-30(45)28(43)27(42)24(15-39)53-34)29(44)31(46)33(50-17)52-20-7-10-35(3)22(13-20)23(51-18(2)40)14-37(47)25(35)9-11-36(4)21(8-12-38(36,37)48)19-5-6-26(41)49-16-19/h5-6,13,16-17,20-21,23-25,27-34,39,42-48H,7-12,14-15H2,1-4H3/t17-,20-,21+,23+,24+,25+,27+,28-,29-,30+,31+,32-,33-,34-,35-,36+,37-,38+/m0/s1.

What are the key properties of [(3S,6R,8S,9R,10R,13R,14R,17R)-3-[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-8,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate?

[(3S,6R,8S,9R,10R,13R,14R,17R)-3-[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-8,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate has a molecular weight of 766.83 g/mol, XLogP of -0.51, 7 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,6R,8S,9R,10R,13R,14R,17R)-3-[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-8,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate is sourced from PubChem (CID 10818959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).