[(1R,3S,5S,8R,9S,10R,11R,13R,14S,17S)-1,11-diacetyloxy-5,14-dihydroxy-17-(2-hydroxyacetyl)-13-methyl-3-[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate

C39H56O18 — CID 10417951

About [(1R,3S,5S,8R,9S,10R,11R,13R,14S,17S)-1,11-diacetyloxy-5,14-dihydroxy-17-(2-hydroxyacetyl)-13-methyl-3-[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate

[(1R,3S,5S,8R,9S,10R,11R,13R,14S,17S)-1,11-diacetyloxy-5,14-dihydroxy-17-(2-hydroxyacetyl)-13-methyl-3-[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate (PubChem CID 10417951) has the molecular formula C39H56O18 and a molecular weight of 812.86 g/mol. Its IUPAC name is [(1R,3S,5S,8R,9S,10R,11R,13R,14S,17S)-1,11-diacetyloxy-5,14-dihydroxy-17-(2-hydroxyacetyl)-13-methyl-3-[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate.

Molecular Properties

• Compound Name: [(1R,3S,5S,8R,9S,10R,11R,13R,14S,17S)-1,11-diacetyloxy-5,14-dihydroxy-17-(2-hydroxyacetyl)-13-methyl-3-[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
• PubChem CID: 10417951
• Molecular Formula: C39H56O18
• Molecular Weight: 812.86 g/mol
• Exact Mass: 812.35
• IUPAC Name: [(1R,3S,5S,8R,9S,10R,11R,13R,14S,17S)-1,11-diacetyloxy-5,14-dihydroxy-17-(2-hydroxyacetyl)-13-methyl-3-[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
• SMILES: CC(=O)OC[C@@]12[C@@H]3[C@@H](CC[C@]1(O)C[C@@H](O[C@@H]1O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O)C[C@H]2OC(C)=O)[C@@]1(O)CC[C@H](C(=O)CO)[C@@]1(C)C[C@H]3OC(C)=O
• InChI: InChI=1S/C39H56O18/c1-18-32(54-22(5)44)33(55-23(6)45)34(56-24(7)46)35(51-18)57-25-13-30(53-21(4)43)38(17-50-19(2)41)31-27(9-11-37(38,48)14-25)39(49)12-10-26(28(47)16-40)36(39,8)15-29(31)52-20(3)42/h18,25-27,29-35,40,48-49H,9-17H2,1-8H3/t18-,25-,26+,27+,29+,30+,31+,32-,33+,34+,35-,36+,37-,38+,39-/m0/s1
• InChIKey: RNLFOASJEGTGAV-LXSWUUTASA-N
• XLogP: 0.99
• TPSA: 254.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.86
LogP ≤ 5	0.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

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 [(1R,3S,5S,8R,9S,10R,11R,13R,14S,17S)-1,11-diacetyloxy-5,14-dihydroxy-17-(2-hydroxyacetyl)-13-methyl-3-[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate?

The IUPAC name of [(1R,3S,5S,8R,9S,10R,11R,13R,14S,17S)-1,11-diacetyloxy-5,14-dihydroxy-17-(2-hydroxyacetyl)-13-methyl-3-[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate (CID 10417951) is [(1R,3S,5S,8R,9S,10R,11R,13R,14S,17S)-1,11-diacetyloxy-5,14-dihydroxy-17-(2-hydroxyacetyl)-13-methyl-3-[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate.

What is the SMILES notation for [(1R,3S,5S,8R,9S,10R,11R,13R,14S,17S)-1,11-diacetyloxy-5,14-dihydroxy-17-(2-hydroxyacetyl)-13-methyl-3-[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate?

The canonical SMILES for [(1R,3S,5S,8R,9S,10R,11R,13R,14S,17S)-1,11-diacetyloxy-5,14-dihydroxy-17-(2-hydroxyacetyl)-13-methyl-3-[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate is CC(=O)OC[C@@]12[C@@H]3[C@@H](CC[C@]1(O)C[C@@H](O[C@@H]1O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O)C[C@H]2OC(C)=O)[C@@]1(O)CC[C@H](C(=O)CO)[C@@]1(C)C[C@H]3OC(C)=O.

What is the InChIKey of [(1R,3S,5S,8R,9S,10R,11R,13R,14S,17S)-1,11-diacetyloxy-5,14-dihydroxy-17-(2-hydroxyacetyl)-13-methyl-3-[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate?

The InChIKey is RNLFOASJEGTGAV-LXSWUUTASA-N. The full InChI is InChI=1S/C39H56O18/c1-18-32(54-22(5)44)33(55-23(6)45)34(56-24(7)46)35(51-18)57-25-13-30(53-21(4)43)38(17-50-19(2)41)31-27(9-11-37(38,48)14-25)39(49)12-10-26(28(47)16-40)36(39,8)15-29(31)52-20(3)42/h18,25-27,29-35,40,48-49H,9-17H2,1-8H3/t18-,25-,26+,27+,29+,30+,31+,32-,33+,34+,35-,36+,37-,38+,39-/m0/s1.

What are the key properties of [(1R,3S,5S,8R,9S,10R,11R,13R,14S,17S)-1,11-diacetyloxy-5,14-dihydroxy-17-(2-hydroxyacetyl)-13-methyl-3-[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate?

[(1R,3S,5S,8R,9S,10R,11R,13R,14S,17S)-1,11-diacetyloxy-5,14-dihydroxy-17-(2-hydroxyacetyl)-13-methyl-3-[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate has a molecular weight of 812.86 g/mol, XLogP of 0.99, 11 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3S,5S,8R,9S,10R,11R,13R,14S,17S)-1,11-diacetyloxy-5,14-dihydroxy-17-(2-hydroxyacetyl)-13-methyl-3-[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate is sourced from PubChem (CID 10417951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).