cyclohexyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-methyl-2-oxo-1,3-dioxane-5-carboxylate

C45H70O10 — CID 157374966

About cyclohexyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-methyl-2-oxo-1,3-dioxane-5-carboxylate

cyclohexyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-methyl-2-oxo-1,3-dioxane-5-carboxylate (PubChem CID 157374966) has the molecular formula C45H70O10 and a molecular weight of 771.04 g/mol. Its IUPAC name is cyclohexyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-methyl-2-oxo-1,3-dioxane-5-carboxylate.

Molecular Properties

• Compound Name: cyclohexyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-methyl-2-oxo-1,3-dioxane-5-carboxylate
• PubChem CID: 157374966
• Molecular Formula: C45H70O10
• Molecular Weight: 771.04 g/mol
• Exact Mass: 770.50
• IUPAC Name: cyclohexyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-methyl-2-oxo-1,3-dioxane-5-carboxylate
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)C5(C)COC(=O)OC5)CC[C@]4(C)[C@H]3CC[C@]12C.CC1(C(=O)OC2CCCCC2)COC(=O)OC1
• InChI: InChI=1S/C33H52O5.C12H18O5/c1-21(2)8-7-9-22(3)26-12-13-27-25-11-10-23-18-24(38-29(34)31(4)19-36-30(35)37-20-31)14-16-32(23,5)28(25)15-17-33(26,27)6;1-12(7-15-11(14)16-8-12)10(13)17-9-5-3-2-4-6-9/h10,21-22,24-28H,7-9,11-20H2,1-6H3;9H,2-8H2,1H3/t22-,24+,25+,26-,27+,28+,32+,33-;/m1./s1
• InChIKey: BKFHUYALHOJONR-TXYZVUHZSA-N
• XLogP: 10.15
• TPSA: 123.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.04
LogP ≤ 5	10.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 cyclohexyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-methyl-2-oxo-1,3-dioxane-5-carboxylate?

The IUPAC name of cyclohexyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-methyl-2-oxo-1,3-dioxane-5-carboxylate (CID 157374966) is cyclohexyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-methyl-2-oxo-1,3-dioxane-5-carboxylate.

What is the SMILES notation for cyclohexyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-methyl-2-oxo-1,3-dioxane-5-carboxylate?

The canonical SMILES for cyclohexyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-methyl-2-oxo-1,3-dioxane-5-carboxylate is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)C5(C)COC(=O)OC5)CC[C@]4(C)[C@H]3CC[C@]12C.CC1(C(=O)OC2CCCCC2)COC(=O)OC1.

What is the InChIKey of cyclohexyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-methyl-2-oxo-1,3-dioxane-5-carboxylate?

The InChIKey is BKFHUYALHOJONR-TXYZVUHZSA-N. The full InChI is InChI=1S/C33H52O5.C12H18O5/c1-21(2)8-7-9-22(3)26-12-13-27-25-11-10-23-18-24(38-29(34)31(4)19-36-30(35)37-20-31)14-16-32(23,5)28(25)15-17-33(26,27)6;1-12(7-15-11(14)16-8-12)10(13)17-9-5-3-2-4-6-9/h10,21-22,24-28H,7-9,11-20H2,1-6H3;9H,2-8H2,1H3/t22-,24+,25+,26-,27+,28+,32+,33-;/m1./s1.

What are the key properties of cyclohexyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-methyl-2-oxo-1,3-dioxane-5-carboxylate?

cyclohexyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-methyl-2-oxo-1,3-dioxane-5-carboxylate has a molecular weight of 771.04 g/mol, XLogP of 10.15, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-methyl-2-oxo-1,3-dioxane-5-carboxylate is sourced from PubChem (CID 157374966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).