4-[(5aR,11aS,13aR)-3a-[2-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid

C43H67N3O4 — CID 155028731

About 4-[(5aR,11aS,13aR)-3a-[2-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid

4-[(5aR,11aS,13aR)-3a-[2-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 155028731) has the molecular formula C43H67N3O4 and a molecular weight of 690.03 g/mol. Its IUPAC name is 4-[(5aR,11aS,13aR)-3a-[2-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(5aR,11aS,13aR)-3a-[2-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid
• PubChem CID: 155028731
• Molecular Formula: C43H67N3O4
• Molecular Weight: 690.03 g/mol
• Exact Mass: 689.51
• IUPAC Name: 4-[(5aR,11aS,13aR)-3a-[2-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid
• SMILES: CC(=O)N1CCN(CCNC23CCCC2[C@H]2CCC4C(C)(CCC5C(C)(C)C(C6=CCC(C(=O)O)CC6)=CC[C@@]54C)[C@]2(C)CC3)C(=O)C1(C)C
• InChI: InChI=1S/C43H67N3O4/c1-28(47)46-27-26-45(37(50)39(46,4)5)25-24-44-43-19-9-10-33(43)32-15-16-35-40(6)20-17-31(29-11-13-30(14-12-29)36(48)49)38(2,3)34(40)18-21-42(35,8)41(32,7)22-23-43/h11,17,30,32-35,44H,9-10,12-16,18-27H2,1-8H3,(H,48,49)/t30?,32-,33?,34?,35?,40+,41-,42?,43?/m1/s1
• InChIKey: XKNREGDJWFXMCB-VBTVEDMNSA-N
• XLogP: 8.00
• TPSA: 89.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.03
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[(5aR,11aS,13aR)-3a-[2-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid?

The IUPAC name of 4-[(5aR,11aS,13aR)-3a-[2-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid (CID 155028731) is 4-[(5aR,11aS,13aR)-3a-[2-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid.

What is the SMILES notation for 4-[(5aR,11aS,13aR)-3a-[2-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid?

The canonical SMILES for 4-[(5aR,11aS,13aR)-3a-[2-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid is CC(=O)N1CCN(CCNC23CCCC2[C@H]2CCC4C(C)(CCC5C(C)(C)C(C6=CCC(C(=O)O)CC6)=CC[C@@]54C)[C@]2(C)CC3)C(=O)C1(C)C.

What is the InChIKey of 4-[(5aR,11aS,13aR)-3a-[2-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid?

The InChIKey is XKNREGDJWFXMCB-VBTVEDMNSA-N. The full InChI is InChI=1S/C43H67N3O4/c1-28(47)46-27-26-45(37(50)39(46,4)5)25-24-44-43-19-9-10-33(43)32-15-16-35-40(6)20-17-31(29-11-13-30(14-12-29)36(48)49)38(2,3)34(40)18-21-42(35,8)41(32,7)22-23-43/h11,17,30,32-35,44H,9-10,12-16,18-27H2,1-8H3,(H,48,49)/t30?,32-,33?,34?,35?,40+,41-,42?,43?/m1/s1.

What are the key properties of 4-[(5aR,11aS,13aR)-3a-[2-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid?

4-[(5aR,11aS,13aR)-3a-[2-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 690.03 g/mol, XLogP of 8.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5aR,11aS,13aR)-3a-[2-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 155028731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).