methyl 4-[3-[[4-[4-[5-(2-methoxy-2-oxoethyl)-3-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-2-bicyclo[2.2.1]heptanyl]butan-2-yl]-2-methylcyclopentyl]methyl]-7,10,12,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

C54H86O7 — CID 20669543

About methyl 4-[3-[[4-[4-[5-(2-methoxy-2-oxoethyl)-3-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-2-bicyclo[2.2.1]heptanyl]butan-2-yl]-2-methylcyclopentyl]methyl]-7,10,12,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

methyl 4-[3-[[4-[4-[5-(2-methoxy-2-oxoethyl)-3-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-2-bicyclo[2.2.1]heptanyl]butan-2-yl]-2-methylcyclopentyl]methyl]-7,10,12,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 20669543) has the molecular formula C54H86O7 and a molecular weight of 847.27 g/mol. Its IUPAC name is methyl 4-[3-[[4-[4-[5-(2-methoxy-2-oxoethyl)-3-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-2-bicyclo[2.2.1]heptanyl]butan-2-yl]-2-methylcyclopentyl]methyl]-7,10,12,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

• Compound Name: methyl 4-[3-[[4-[4-[5-(2-methoxy-2-oxoethyl)-3-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-2-bicyclo[2.2.1]heptanyl]butan-2-yl]-2-methylcyclopentyl]methyl]-7,10,12,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• PubChem CID: 20669543
• Molecular Formula: C54H86O7
• Molecular Weight: 847.27 g/mol
• Exact Mass: 846.64
• IUPAC Name: methyl 4-[3-[[4-[4-[5-(2-methoxy-2-oxoethyl)-3-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-2-bicyclo[2.2.1]heptanyl]butan-2-yl]-2-methylcyclopentyl]methyl]-7,10,12,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• SMILES: COC(=O)CCC(C)C1CCC2C3C(C)CC4CC(CC5CC(C(C)CCC6C7CC(CC(=O)OC)C(C7)C6CC6C(=O)OC(=O)C6C)CC5C)CCC4(C)C3CC(C)C12C
• InChI: InChI=1S/C54H86O7/c1-29(11-13-41-38-25-39(27-49(56)60-10)43(26-38)44(41)28-42-34(6)51(57)61-52(42)58)36-19-31(3)37(24-36)22-35-17-18-53(7)40(23-35)20-32(4)50-46-15-14-45(30(2)12-16-48(55)59-9)54(46,8)33(5)21-47(50)53/h29-47,50H,11-28H2,1-10H3
• InChIKey: PUVNIBQVDLDKEA-UHFFFAOYSA-N
• XLogP: 11.99
• TPSA: 95.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.27
LogP ≤ 5	11.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[[4-[4-[5-(2-methoxy-2-oxoethyl)-3-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-2-bicyclo[2.2.1]heptanyl]butan-2-yl]-2-methylcyclopentyl]methyl]-7,10,12,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The IUPAC name of methyl 4-[3-[[4-[4-[5-(2-methoxy-2-oxoethyl)-3-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-2-bicyclo[2.2.1]heptanyl]butan-2-yl]-2-methylcyclopentyl]methyl]-7,10,12,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 20669543) is methyl 4-[3-[[4-[4-[5-(2-methoxy-2-oxoethyl)-3-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-2-bicyclo[2.2.1]heptanyl]butan-2-yl]-2-methylcyclopentyl]methyl]-7,10,12,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

What is the SMILES notation for methyl 4-[3-[[4-[4-[5-(2-methoxy-2-oxoethyl)-3-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-2-bicyclo[2.2.1]heptanyl]butan-2-yl]-2-methylcyclopentyl]methyl]-7,10,12,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The canonical SMILES for methyl 4-[3-[[4-[4-[5-(2-methoxy-2-oxoethyl)-3-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-2-bicyclo[2.2.1]heptanyl]butan-2-yl]-2-methylcyclopentyl]methyl]-7,10,12,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is COC(=O)CCC(C)C1CCC2C3C(C)CC4CC(CC5CC(C(C)CCC6C7CC(CC(=O)OC)C(C7)C6CC6C(=O)OC(=O)C6C)CC5C)CCC4(C)C3CC(C)C12C.

What is the InChIKey of methyl 4-[3-[[4-[4-[5-(2-methoxy-2-oxoethyl)-3-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-2-bicyclo[2.2.1]heptanyl]butan-2-yl]-2-methylcyclopentyl]methyl]-7,10,12,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The InChIKey is PUVNIBQVDLDKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H86O7/c1-29(11-13-41-38-25-39(27-49(56)60-10)43(26-38)44(41)28-42-34(6)51(57)61-52(42)58)36-19-31(3)37(24-36)22-35-17-18-53(7)40(23-35)20-32(4)50-46-15-14-45(30(2)12-16-48(55)59-9)54(46,8)33(5)21-47(50)53/h29-47,50H,11-28H2,1-10H3.

What are the key properties of methyl 4-[3-[[4-[4-[5-(2-methoxy-2-oxoethyl)-3-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-2-bicyclo[2.2.1]heptanyl]butan-2-yl]-2-methylcyclopentyl]methyl]-7,10,12,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

methyl 4-[3-[[4-[4-[5-(2-methoxy-2-oxoethyl)-3-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-2-bicyclo[2.2.1]heptanyl]butan-2-yl]-2-methylcyclopentyl]methyl]-7,10,12,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 847.27 g/mol, XLogP of 11.99, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-[[4-[4-[5-(2-methoxy-2-oxoethyl)-3-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-2-bicyclo[2.2.1]heptanyl]butan-2-yl]-2-methylcyclopentyl]methyl]-7,10,12,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 20669543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).