methyl 1-[4-[2-[(10R,13S,17R)-17-acetyloxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylate

C33H45NO10 — CID 44661237

About methyl 1-[4-[2-[(10R,13S,17R)-17-acetyloxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylate

methyl 1-[4-[2-[(10R,13S,17R)-17-acetyloxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 44661237) has the molecular formula C33H45NO10 and a molecular weight of 615.72 g/mol. Its IUPAC name is methyl 1-[4-[2-[(10R,13S,17R)-17-acetyloxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[4-[2-[(10R,13S,17R)-17-acetyloxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylate
• PubChem CID: 44661237
• Molecular Formula: C33H45NO10
• Molecular Weight: 615.72 g/mol
• Exact Mass: 615.30
• IUPAC Name: methyl 1-[4-[2-[(10R,13S,17R)-17-acetyloxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylate
• SMILES: COC(=O)C1CC(O)CN1C(=O)CCC(=O)OCC(=O)[C@@]1(OC(C)=O)CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C33H45NO10/c1-19(35)44-33(27(38)18-43-29(40)8-7-28(39)34-17-22(37)16-26(34)30(41)42-4)14-11-25-23-6-5-20-15-21(36)9-12-31(20,2)24(23)10-13-32(25,33)3/h15,22-26,37H,5-14,16-18H2,1-4H3/t22?,23?,24?,25?,26?,31-,32-,33-/m0/s1
• InChIKey: WSRHHQCMLAXXNM-OYLUKOMESA-N
• XLogP: 2.85
• TPSA: 153.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.72
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[2-[(10R,13S,17R)-17-acetyloxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylate?

The IUPAC name of methyl 1-[4-[2-[(10R,13S,17R)-17-acetyloxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylate (CID 44661237) is methyl 1-[4-[2-[(10R,13S,17R)-17-acetyloxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylate.

What is the SMILES notation for methyl 1-[4-[2-[(10R,13S,17R)-17-acetyloxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylate?

The canonical SMILES for methyl 1-[4-[2-[(10R,13S,17R)-17-acetyloxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylate is COC(=O)C1CC(O)CN1C(=O)CCC(=O)OCC(=O)[C@@]1(OC(C)=O)CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of methyl 1-[4-[2-[(10R,13S,17R)-17-acetyloxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylate?

The InChIKey is WSRHHQCMLAXXNM-OYLUKOMESA-N. The full InChI is InChI=1S/C33H45NO10/c1-19(35)44-33(27(38)18-43-29(40)8-7-28(39)34-17-22(37)16-26(34)30(41)42-4)14-11-25-23-6-5-20-15-21(36)9-12-31(20,2)24(23)10-13-32(25,33)3/h15,22-26,37H,5-14,16-18H2,1-4H3/t22?,23?,24?,25?,26?,31-,32-,33-/m0/s1.

What are the key properties of methyl 1-[4-[2-[(10R,13S,17R)-17-acetyloxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylate?

methyl 1-[4-[2-[(10R,13S,17R)-17-acetyloxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 615.72 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[4-[2-[(10R,13S,17R)-17-acetyloxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 44661237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).