2-[[(2R)-2-[[4-[2-[(8R,9R,10R,11S,13S,14S,17R)-11,17-dihydroxy-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]amino]-3-methylbutanoyl]amino]acetic acid

C32H46N2O10 — CID 163041699

About 2-[[(2R)-2-[[4-[2-[(8R,9R,10R,11S,13S,14S,17R)-11,17-dihydroxy-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]amino]-3-methylbutanoyl]amino]acetic acid

2-[[(2R)-2-[[4-[2-[(8R,9R,10R,11S,13S,14S,17R)-11,17-dihydroxy-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]amino]-3-methylbutanoyl]amino]acetic acid (PubChem CID 163041699) has the molecular formula C32H46N2O10 and a molecular weight of 618.72 g/mol. Its IUPAC name is 2-[[(2R)-2-[[4-[2-[(8R,9R,10R,11S,13S,14S,17R)-11,17-dihydroxy-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]amino]-3-methylbutanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2R)-2-[[4-[2-[(8R,9R,10R,11S,13S,14S,17R)-11,17-dihydroxy-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]amino]-3-methylbutanoyl]amino]acetic acid
• PubChem CID: 163041699
• Molecular Formula: C32H46N2O10
• Molecular Weight: 618.72 g/mol
• Exact Mass: 618.32
• IUPAC Name: 2-[[(2R)-2-[[4-[2-[(8R,9R,10R,11S,13S,14S,17R)-11,17-dihydroxy-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]amino]-3-methylbutanoyl]amino]acetic acid
• SMILES: CC(C)[C@@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C)C(=O)NCC(=O)O
• InChI: InChI=1S/C32H46N2O10/c1-17(2)28(29(42)33-15-25(39)40)34-24(38)7-8-26(41)44-16-23(37)32(43)12-10-21-20-6-5-18-13-19(35)9-11-30(18,3)27(20)22(36)14-31(21,32)4/h13,17,20-22,27-28,36,43H,5-12,14-16H2,1-4H3,(H,33,42)(H,34,38)(H,39,40)/t20-,21+,22+,27+,28-,30+,31+,32+/m1/s1
• InChIKey: ZQZZQUBVLJFYEM-QJIPZZSXSA-N
• XLogP: 1.45
• TPSA: 196.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.72
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-[[4-[2-[(8R,9R,10R,11S,13S,14S,17R)-11,17-dihydroxy-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]amino]-3-methylbutanoyl]amino]acetic acid?

The IUPAC name of 2-[[(2R)-2-[[4-[2-[(8R,9R,10R,11S,13S,14S,17R)-11,17-dihydroxy-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]amino]-3-methylbutanoyl]amino]acetic acid (CID 163041699) is 2-[[(2R)-2-[[4-[2-[(8R,9R,10R,11S,13S,14S,17R)-11,17-dihydroxy-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]amino]-3-methylbutanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[(2R)-2-[[4-[2-[(8R,9R,10R,11S,13S,14S,17R)-11,17-dihydroxy-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]amino]-3-methylbutanoyl]amino]acetic acid?

The canonical SMILES for 2-[[(2R)-2-[[4-[2-[(8R,9R,10R,11S,13S,14S,17R)-11,17-dihydroxy-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]amino]-3-methylbutanoyl]amino]acetic acid is CC(C)[C@@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C)C(=O)NCC(=O)O.

What is the InChIKey of 2-[[(2R)-2-[[4-[2-[(8R,9R,10R,11S,13S,14S,17R)-11,17-dihydroxy-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]amino]-3-methylbutanoyl]amino]acetic acid?

The InChIKey is ZQZZQUBVLJFYEM-QJIPZZSXSA-N. The full InChI is InChI=1S/C32H46N2O10/c1-17(2)28(29(42)33-15-25(39)40)34-24(38)7-8-26(41)44-16-23(37)32(43)12-10-21-20-6-5-18-13-19(35)9-11-30(18,3)27(20)22(36)14-31(21,32)4/h13,17,20-22,27-28,36,43H,5-12,14-16H2,1-4H3,(H,33,42)(H,34,38)(H,39,40)/t20-,21+,22+,27+,28-,30+,31+,32+/m1/s1.

What are the key properties of 2-[[(2R)-2-[[4-[2-[(8R,9R,10R,11S,13S,14S,17R)-11,17-dihydroxy-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]amino]-3-methylbutanoyl]amino]acetic acid?

2-[[(2R)-2-[[4-[2-[(8R,9R,10R,11S,13S,14S,17R)-11,17-dihydroxy-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]amino]-3-methylbutanoyl]amino]acetic acid has a molecular weight of 618.72 g/mol, XLogP of 1.45, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-2-[[4-[2-[(8R,9R,10R,11S,13S,14S,17R)-11,17-dihydroxy-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]amino]-3-methylbutanoyl]amino]acetic acid is sourced from PubChem (CID 163041699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).