(2S)-2-[(1R,3aR,5aR,5bS,7aR,9S,11aS,11bR,13aS,13bS)-9-hydroxy-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]propanoic acid

C30H50O4 — CID 11944899

About (2S)-2-[(1R,3aR,5aR,5bS,7aR,9S,11aS,11bR,13aS,13bS)-9-hydroxy-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]propanoic acid

(2S)-2-[(1R,3aR,5aR,5bS,7aR,9S,11aS,11bR,13aS,13bS)-9-hydroxy-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]propanoic acid (PubChem CID 11944899) has the molecular formula C30H50O4 and a molecular weight of 474.73 g/mol. Its IUPAC name is (2S)-2-[(1R,3aR,5aR,5bS,7aR,9S,11aS,11bR,13aS,13bS)-9-hydroxy-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(1R,3aR,5aR,5bS,7aR,9S,11aS,11bR,13aS,13bS)-9-hydroxy-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]propanoic acid
• PubChem CID: 11944899
• Molecular Formula: C30H50O4
• Molecular Weight: 474.73 g/mol
• Exact Mass: 474.37
• IUPAC Name: (2S)-2-[(1R,3aR,5aR,5bS,7aR,9S,11aS,11bR,13aS,13bS)-9-hydroxy-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]propanoic acid
• SMILES: C[C@H](C(=O)O)[C@@H]1CC[C@@]2(CO)CC[C@]3(C)[C@@H](CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]12
• InChI: InChI=1S/C30H50O4/c1-18(25(33)34)19-9-14-30(17-31)16-15-28(5)20(24(19)30)7-8-22-27(4)12-11-23(32)26(2,3)21(27)10-13-29(22,28)6/h18-24,31-32H,7-17H2,1-6H3,(H,33,34)/t18-,19-,20-,21-,22+,23-,24-,27+,28+,29-,30-/m0/s1
• InChIKey: FGBZWCJQOIVRTN-YHYOFDTNSA-N
• XLogP: 6.14
• TPSA: 77.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.73
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R,3aR,5aR,5bS,7aR,9S,11aS,11bR,13aS,13bS)-9-hydroxy-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]propanoic acid?

The IUPAC name of (2S)-2-[(1R,3aR,5aR,5bS,7aR,9S,11aS,11bR,13aS,13bS)-9-hydroxy-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]propanoic acid (CID 11944899) is (2S)-2-[(1R,3aR,5aR,5bS,7aR,9S,11aS,11bR,13aS,13bS)-9-hydroxy-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]propanoic acid.

What is the SMILES notation for (2S)-2-[(1R,3aR,5aR,5bS,7aR,9S,11aS,11bR,13aS,13bS)-9-hydroxy-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]propanoic acid?

The canonical SMILES for (2S)-2-[(1R,3aR,5aR,5bS,7aR,9S,11aS,11bR,13aS,13bS)-9-hydroxy-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]propanoic acid is C[C@H](C(=O)O)[C@@H]1CC[C@@]2(CO)CC[C@]3(C)[C@@H](CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]12.

What is the InChIKey of (2S)-2-[(1R,3aR,5aR,5bS,7aR,9S,11aS,11bR,13aS,13bS)-9-hydroxy-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]propanoic acid?

The InChIKey is FGBZWCJQOIVRTN-YHYOFDTNSA-N. The full InChI is InChI=1S/C30H50O4/c1-18(25(33)34)19-9-14-30(17-31)16-15-28(5)20(24(19)30)7-8-22-27(4)12-11-23(32)26(2,3)21(27)10-13-29(22,28)6/h18-24,31-32H,7-17H2,1-6H3,(H,33,34)/t18-,19-,20-,21-,22+,23-,24-,27+,28+,29-,30-/m0/s1.

What are the key properties of (2S)-2-[(1R,3aR,5aR,5bS,7aR,9S,11aS,11bR,13aS,13bS)-9-hydroxy-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]propanoic acid?

(2S)-2-[(1R,3aR,5aR,5bS,7aR,9S,11aS,11bR,13aS,13bS)-9-hydroxy-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]propanoic acid has a molecular weight of 474.73 g/mol, XLogP of 6.14, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(1R,3aR,5aR,5bS,7aR,9S,11aS,11bR,13aS,13bS)-9-hydroxy-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]propanoic acid is sourced from PubChem (CID 11944899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).