(3R,5S,8S,10R,13R,17R)-3-hydroxy-6-(1-hydroxyethyl)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one;methyl (4R)-4-[(3R,5S,8S,10S,13R,17R)-3,10,13-trimethyl-7-trimethylsilyloxy-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;2,4,6-trimethyl-1,3,5-trioxane

C61H106O9Si — CID 159060143

About (3R,5S,8S,10R,13R,17R)-3-hydroxy-6-(1-hydroxyethyl)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one;methyl (4R)-4-[(3R,5S,8S,10S,13R,17R)-3,10,13-trimethyl-7-trimethylsilyloxy-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;2,4,6-trimethyl-1,3,5-trioxane

(3R,5S,8S,10R,13R,17R)-3-hydroxy-6-(1-hydroxyethyl)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one;methyl (4R)-4-[(3R,5S,8S,10S,13R,17R)-3,10,13-trimethyl-7-trimethylsilyloxy-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;2,4,6-trimethyl-1,3,5-trioxane (PubChem CID 159060143) has the molecular formula C61H106O9Si and a molecular weight of 1011.60 g/mol. Its IUPAC name is (3R,5S,8S,10R,13R,17R)-3-hydroxy-6-(1-hydroxyethyl)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one;methyl (4R)-4-[(3R,5S,8S,10S,13R,17R)-3,10,13-trimethyl-7-trimethylsilyloxy-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;2,4,6-trimethyl-1,3,5-trioxane.

Molecular Properties

• Compound Name: (3R,5S,8S,10R,13R,17R)-3-hydroxy-6-(1-hydroxyethyl)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one;methyl (4R)-4-[(3R,5S,8S,10S,13R,17R)-3,10,13-trimethyl-7-trimethylsilyloxy-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;2,4,6-trimethyl-1,3,5-trioxane
• PubChem CID: 159060143
• Molecular Formula: C61H106O9Si
• Molecular Weight: 1011.60 g/mol
• Exact Mass: 1010.76
• IUPAC Name: (3R,5S,8S,10R,13R,17R)-3-hydroxy-6-(1-hydroxyethyl)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one;methyl (4R)-4-[(3R,5S,8S,10S,13R,17R)-3,10,13-trimethyl-7-trimethylsilyloxy-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;2,4,6-trimethyl-1,3,5-trioxane
• SMILES: CC1OC(C)OC(C)O1.CCC[C@@H](C)[C@H]1CCC2[C@@H]3C(=O)C(C(C)O)[C@@H]4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C.COC(=O)CC[C@@H](C)[C@H]1CCC2[C@@H]3C(O[Si](C)(C)C)=C[C@@H]4C[C@H](C)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C29H50O3Si.C26H44O3.C6H12O3/c1-19-13-15-28(3)21(17-19)18-25(32-33(6,7)8)27-23-11-10-22(20(2)9-12-26(30)31-5)29(23,4)16-14-24(27)28;1-6-7-15(2)18-8-9-19-23-20(11-13-25(18,19)4)26(5)12-10-17(28)14-21(26)22(16(3)27)24(23)29;1-4-7-5(2)9-6(3)8-4/h18-24,27H,9-17H2,1-8H3;15-23,27-28H,6-14H2,1-5H3;4-6H,1-3H3/t19-,20-,21+,22-,23?,24?,27+,28+,29-;15-,16?,17-,18-,19?,20?,21+,22?,23+,25-,26-;/m11./s1
• InChIKey: JYJACGPIWZNPBY-MUIBTDPUSA-N
• XLogP: 14.14
• TPSA: 120.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1011.60
LogP ≤ 5	14.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,5S,8S,10R,13R,17R)-3-hydroxy-6-(1-hydroxyethyl)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one;methyl (4R)-4-[(3R,5S,8S,10S,13R,17R)-3,10,13-trimethyl-7-trimethylsilyloxy-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;2,4,6-trimethyl-1,3,5-trioxane?

The IUPAC name of (3R,5S,8S,10R,13R,17R)-3-hydroxy-6-(1-hydroxyethyl)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one;methyl (4R)-4-[(3R,5S,8S,10S,13R,17R)-3,10,13-trimethyl-7-trimethylsilyloxy-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;2,4,6-trimethyl-1,3,5-trioxane (CID 159060143) is (3R,5S,8S,10R,13R,17R)-3-hydroxy-6-(1-hydroxyethyl)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one;methyl (4R)-4-[(3R,5S,8S,10S,13R,17R)-3,10,13-trimethyl-7-trimethylsilyloxy-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;2,4,6-trimethyl-1,3,5-trioxane.

What is the SMILES notation for (3R,5S,8S,10R,13R,17R)-3-hydroxy-6-(1-hydroxyethyl)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one;methyl (4R)-4-[(3R,5S,8S,10S,13R,17R)-3,10,13-trimethyl-7-trimethylsilyloxy-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;2,4,6-trimethyl-1,3,5-trioxane?

The canonical SMILES for (3R,5S,8S,10R,13R,17R)-3-hydroxy-6-(1-hydroxyethyl)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one;methyl (4R)-4-[(3R,5S,8S,10S,13R,17R)-3,10,13-trimethyl-7-trimethylsilyloxy-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;2,4,6-trimethyl-1,3,5-trioxane is CC1OC(C)OC(C)O1.CCC[C@@H](C)[C@H]1CCC2[C@@H]3C(=O)C(C(C)O)[C@@H]4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C.COC(=O)CC[C@@H](C)[C@H]1CCC2[C@@H]3C(O[Si](C)(C)C)=C[C@@H]4C[C@H](C)CC[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of (3R,5S,8S,10R,13R,17R)-3-hydroxy-6-(1-hydroxyethyl)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one;methyl (4R)-4-[(3R,5S,8S,10S,13R,17R)-3,10,13-trimethyl-7-trimethylsilyloxy-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;2,4,6-trimethyl-1,3,5-trioxane?

The InChIKey is JYJACGPIWZNPBY-MUIBTDPUSA-N. The full InChI is InChI=1S/C29H50O3Si.C26H44O3.C6H12O3/c1-19-13-15-28(3)21(17-19)18-25(32-33(6,7)8)27-23-11-10-22(20(2)9-12-26(30)31-5)29(23,4)16-14-24(27)28;1-6-7-15(2)18-8-9-19-23-20(11-13-25(18,19)4)26(5)12-10-17(28)14-21(26)22(16(3)27)24(23)29;1-4-7-5(2)9-6(3)8-4/h18-24,27H,9-17H2,1-8H3;15-23,27-28H,6-14H2,1-5H3;4-6H,1-3H3/t19-,20-,21+,22-,23?,24?,27+,28+,29-;15-,16?,17-,18-,19?,20?,21+,22?,23+,25-,26-;/m11./s1.

What are the key properties of (3R,5S,8S,10R,13R,17R)-3-hydroxy-6-(1-hydroxyethyl)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one;methyl (4R)-4-[(3R,5S,8S,10S,13R,17R)-3,10,13-trimethyl-7-trimethylsilyloxy-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;2,4,6-trimethyl-1,3,5-trioxane?

(3R,5S,8S,10R,13R,17R)-3-hydroxy-6-(1-hydroxyethyl)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one;methyl (4R)-4-[(3R,5S,8S,10S,13R,17R)-3,10,13-trimethyl-7-trimethylsilyloxy-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;2,4,6-trimethyl-1,3,5-trioxane has a molecular weight of 1011.60 g/mol, XLogP of 14.14, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S,8S,10R,13R,17R)-3-hydroxy-6-(1-hydroxyethyl)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one;methyl (4R)-4-[(3R,5S,8S,10S,13R,17R)-3,10,13-trimethyl-7-trimethylsilyloxy-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;2,4,6-trimethyl-1,3,5-trioxane is sourced from PubChem (CID 159060143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).