(2R)-2-[[2-[[4-[[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid

C36H45N3O7 — CID 95370790

About (2R)-2-[[2-[[4-[[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid

(2R)-2-[[2-[[4-[[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 95370790) has the molecular formula C36H45N3O7 and a molecular weight of 631.77 g/mol. Its IUPAC name is (2R)-2-[[2-[[4-[[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[2-[[4-[[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 95370790
• Molecular Formula: C36H45N3O7
• Molecular Weight: 631.77 g/mol
• Exact Mass: 631.33
• IUPAC Name: (2R)-2-[[2-[[4-[[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC(=O)NCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C36H45N3O7/c1-35-15-13-23(40)18-22(35)7-8-25-26-9-10-30(36(26,2)16-14-27(25)35)46-33(43)12-11-31(41)38-20-32(42)39-29(34(44)45)17-21-19-37-28-6-4-3-5-24(21)28/h3-6,18-19,25-27,29-30,37H,7-17,20H2,1-2H3,(H,38,41)(H,39,42)(H,44,45)/t25-,26-,27-,29+,30-,35-,36-/m0/s1
• InChIKey: YPTHWRWDYUNCCA-JIMIQWKYSA-N
• XLogP: 4.62
• TPSA: 154.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.77
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[[4-[[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of (2R)-2-[[2-[[4-[[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 95370790) is (2R)-2-[[2-[[4-[[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid.

What is the SMILES notation for (2R)-2-[[2-[[4-[[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The canonical SMILES for (2R)-2-[[2-[[4-[[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid is C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC(=O)NCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O.

What is the InChIKey of (2R)-2-[[2-[[4-[[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The InChIKey is YPTHWRWDYUNCCA-JIMIQWKYSA-N. The full InChI is InChI=1S/C36H45N3O7/c1-35-15-13-23(40)18-22(35)7-8-25-26-9-10-30(36(26,2)16-14-27(25)35)46-33(43)12-11-31(41)38-20-32(42)39-29(34(44)45)17-21-19-37-28-6-4-3-5-24(21)28/h3-6,18-19,25-27,29-30,37H,7-17,20H2,1-2H3,(H,38,41)(H,39,42)(H,44,45)/t25-,26-,27-,29+,30-,35-,36-/m0/s1.

What are the key properties of (2R)-2-[[2-[[4-[[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid?

(2R)-2-[[2-[[4-[[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 631.77 g/mol, XLogP of 4.62, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-[[4-[[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 95370790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).