4-[2-(3-carboxypropanoyloxymethyl)-3-[[(3S,8R,9R,10R,13S,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-methyl-3-oxopropoxy]-4-oxobutanoic acid

C40H62O10 — CID 124907198

About 4-[2-(3-carboxypropanoyloxymethyl)-3-[[(3S,8R,9R,10R,13S,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-methyl-3-oxopropoxy]-4-oxobutanoic acid

4-[2-(3-carboxypropanoyloxymethyl)-3-[[(3S,8R,9R,10R,13S,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-methyl-3-oxopropoxy]-4-oxobutanoic acid (PubChem CID 124907198) has the molecular formula C40H62O10 and a molecular weight of 702.93 g/mol. Its IUPAC name is 4-[2-(3-carboxypropanoyloxymethyl)-3-[[(3S,8R,9R,10R,13S,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-methyl-3-oxopropoxy]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[2-(3-carboxypropanoyloxymethyl)-3-[[(3S,8R,9R,10R,13S,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-methyl-3-oxopropoxy]-4-oxobutanoic acid
• PubChem CID: 124907198
• Molecular Formula: C40H62O10
• Molecular Weight: 702.93 g/mol
• Exact Mass: 702.43
• IUPAC Name: 4-[2-(3-carboxypropanoyloxymethyl)-3-[[(3S,8R,9R,10R,13S,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-methyl-3-oxopropoxy]-4-oxobutanoic acid
• SMILES: CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)C(C)(COC(=O)CCC(=O)O)COC(=O)CCC(=O)O)CC[C@]4(C)[C@@H]3CC[C@]21C
• InChI: InChI=1S/C40H62O10/c1-25(2)8-7-9-26(3)30-12-13-31-29-11-10-27-22-28(18-20-39(27,5)32(29)19-21-40(30,31)6)50-37(47)38(4,23-48-35(45)16-14-33(41)42)24-49-36(46)17-15-34(43)44/h10,25-26,28-32H,7-9,11-24H2,1-6H3,(H,41,42)(H,43,44)/t26-,28-,29+,30-,31+,32+,39-,40-/m0/s1
• InChIKey: HSWUBELKKHQCTL-ZQPDHESDSA-N
• XLogP: 7.76
• TPSA: 153.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.93
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 4-[2-(3-carboxypropanoyloxymethyl)-3-[[(3S,8R,9R,10R,13S,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-methyl-3-oxopropoxy]-4-oxobutanoic acid?

The IUPAC name of 4-[2-(3-carboxypropanoyloxymethyl)-3-[[(3S,8R,9R,10R,13S,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-methyl-3-oxopropoxy]-4-oxobutanoic acid (CID 124907198) is 4-[2-(3-carboxypropanoyloxymethyl)-3-[[(3S,8R,9R,10R,13S,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-methyl-3-oxopropoxy]-4-oxobutanoic acid.

What is the SMILES notation for 4-[2-(3-carboxypropanoyloxymethyl)-3-[[(3S,8R,9R,10R,13S,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-methyl-3-oxopropoxy]-4-oxobutanoic acid?

The canonical SMILES for 4-[2-(3-carboxypropanoyloxymethyl)-3-[[(3S,8R,9R,10R,13S,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-methyl-3-oxopropoxy]-4-oxobutanoic acid is CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)C(C)(COC(=O)CCC(=O)O)COC(=O)CCC(=O)O)CC[C@]4(C)[C@@H]3CC[C@]21C.

What is the InChIKey of 4-[2-(3-carboxypropanoyloxymethyl)-3-[[(3S,8R,9R,10R,13S,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-methyl-3-oxopropoxy]-4-oxobutanoic acid?

The InChIKey is HSWUBELKKHQCTL-ZQPDHESDSA-N. The full InChI is InChI=1S/C40H62O10/c1-25(2)8-7-9-26(3)30-12-13-31-29-11-10-27-22-28(18-20-39(27,5)32(29)19-21-40(30,31)6)50-37(47)38(4,23-48-35(45)16-14-33(41)42)24-49-36(46)17-15-34(43)44/h10,25-26,28-32H,7-9,11-24H2,1-6H3,(H,41,42)(H,43,44)/t26-,28-,29+,30-,31+,32+,39-,40-/m0/s1.

What are the key properties of 4-[2-(3-carboxypropanoyloxymethyl)-3-[[(3S,8R,9R,10R,13S,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-methyl-3-oxopropoxy]-4-oxobutanoic acid?

4-[2-(3-carboxypropanoyloxymethyl)-3-[[(3S,8R,9R,10R,13S,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-methyl-3-oxopropoxy]-4-oxobutanoic acid has a molecular weight of 702.93 g/mol, XLogP of 7.76, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(3-carboxypropanoyloxymethyl)-3-[[(3S,8R,9R,10R,13S,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-methyl-3-oxopropoxy]-4-oxobutanoic acid is sourced from PubChem (CID 124907198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).