2-[[(1S,3aS,5aR,5bR,9R,11aR)-5a,5b,8,8,11a-pentamethyl-9-pentanoyloxy-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]acetic acid

C37H61NO5 — CID 142543424

About 2-[[(1S,3aS,5aR,5bR,9R,11aR)-5a,5b,8,8,11a-pentamethyl-9-pentanoyloxy-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]acetic acid

2-[[(1S,3aS,5aR,5bR,9R,11aR)-5a,5b,8,8,11a-pentamethyl-9-pentanoyloxy-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]acetic acid (PubChem CID 142543424) has the molecular formula C37H61NO5 and a molecular weight of 599.90 g/mol. Its IUPAC name is 2-[[(1S,3aS,5aR,5bR,9R,11aR)-5a,5b,8,8,11a-pentamethyl-9-pentanoyloxy-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(1S,3aS,5aR,5bR,9R,11aR)-5a,5b,8,8,11a-pentamethyl-9-pentanoyloxy-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]acetic acid
• PubChem CID: 142543424
• Molecular Formula: C37H61NO5
• Molecular Weight: 599.90 g/mol
• Exact Mass: 599.45
• IUPAC Name: 2-[[(1S,3aS,5aR,5bR,9R,11aR)-5a,5b,8,8,11a-pentamethyl-9-pentanoyloxy-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]acetic acid
• SMILES: CCCCC(=O)O[C@@H]1CC[C@@]2(C)C(CC[C@]3(C)C2CCC2C4C(C(C)C)CC[C@]4(C(=O)NCC(=O)O)CC[C@]23C)C1(C)C
• InChI: InChI=1S/C37H61NO5/c1-9-10-11-30(41)43-28-16-17-34(6)26(33(28,4)5)15-18-36(8)27(34)13-12-25-31-24(23(2)3)14-19-37(31,21-20-35(25,36)7)32(42)38-22-29(39)40/h23-28,31H,9-22H2,1-8H3,(H,38,42)(H,39,40)/t24?,25?,26?,27?,28-,31?,34+,35-,36-,37+/m1/s1
• InChIKey: CLHUKGBXCMXMBB-PQLUOEIHSA-N
• XLogP: 8.03
• TPSA: 92.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.90
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,3aS,5aR,5bR,9R,11aR)-5a,5b,8,8,11a-pentamethyl-9-pentanoyloxy-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]acetic acid?

The IUPAC name of 2-[[(1S,3aS,5aR,5bR,9R,11aR)-5a,5b,8,8,11a-pentamethyl-9-pentanoyloxy-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]acetic acid (CID 142543424) is 2-[[(1S,3aS,5aR,5bR,9R,11aR)-5a,5b,8,8,11a-pentamethyl-9-pentanoyloxy-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]acetic acid.

What is the SMILES notation for 2-[[(1S,3aS,5aR,5bR,9R,11aR)-5a,5b,8,8,11a-pentamethyl-9-pentanoyloxy-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]acetic acid?

The canonical SMILES for 2-[[(1S,3aS,5aR,5bR,9R,11aR)-5a,5b,8,8,11a-pentamethyl-9-pentanoyloxy-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]acetic acid is CCCCC(=O)O[C@@H]1CC[C@@]2(C)C(CC[C@]3(C)C2CCC2C4C(C(C)C)CC[C@]4(C(=O)NCC(=O)O)CC[C@]23C)C1(C)C.

What is the InChIKey of 2-[[(1S,3aS,5aR,5bR,9R,11aR)-5a,5b,8,8,11a-pentamethyl-9-pentanoyloxy-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]acetic acid?

The InChIKey is CLHUKGBXCMXMBB-PQLUOEIHSA-N. The full InChI is InChI=1S/C37H61NO5/c1-9-10-11-30(41)43-28-16-17-34(6)26(33(28,4)5)15-18-36(8)27(34)13-12-25-31-24(23(2)3)14-19-37(31,21-20-35(25,36)7)32(42)38-22-29(39)40/h23-28,31H,9-22H2,1-8H3,(H,38,42)(H,39,40)/t24?,25?,26?,27?,28-,31?,34+,35-,36-,37+/m1/s1.

What are the key properties of 2-[[(1S,3aS,5aR,5bR,9R,11aR)-5a,5b,8,8,11a-pentamethyl-9-pentanoyloxy-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]acetic acid?

2-[[(1S,3aS,5aR,5bR,9R,11aR)-5a,5b,8,8,11a-pentamethyl-9-pentanoyloxy-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]acetic acid has a molecular weight of 599.90 g/mol, XLogP of 8.03, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1S,3aS,5aR,5bR,9R,11aR)-5a,5b,8,8,11a-pentamethyl-9-pentanoyloxy-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]acetic acid is sourced from PubChem (CID 142543424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).