4-[(5aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;ethane;3-formamidopropanoic acid;4-(2-prop-2-enoxyethyl)morpholine

C51H84N2O7 — CID 144682054

About 4-[(5aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;ethane;3-formamidopropanoic acid;4-(2-prop-2-enoxyethyl)morpholine

4-[(5aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;ethane;3-formamidopropanoic acid;4-(2-prop-2-enoxyethyl)morpholine (PubChem CID 144682054) has the molecular formula C51H84N2O7 and a molecular weight of 837.24 g/mol. Its IUPAC name is 4-[(5aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;ethane;3-formamidopropanoic acid;4-(2-prop-2-enoxyethyl)morpholine.

Molecular Properties

• Compound Name: 4-[(5aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;ethane;3-formamidopropanoic acid;4-(2-prop-2-enoxyethyl)morpholine
• PubChem CID: 144682054
• Molecular Formula: C51H84N2O7
• Molecular Weight: 837.24 g/mol
• Exact Mass: 836.63
• IUPAC Name: 4-[(5aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;ethane;3-formamidopropanoic acid;4-(2-prop-2-enoxyethyl)morpholine
• SMILES: C=CCOCCN1CCOCC1.CC.CC.CC1(C)C(c2ccc(C(=O)O)cc2)=CCC2(C)C1CCC1(C)C2CCC2[C@H]3CCCC3(C)CC[C@]21C.O=CNCCC(=O)O
• InChI: InChI=1S/C34H48O2.C9H17NO2.C4H7NO3.2C2H6/c1-30(2)24(22-9-11-23(12-10-22)29(35)36)15-18-32(4)27(30)16-19-34(6)28(32)14-13-26-25-8-7-17-31(25,3)20-21-33(26,34)5;1-2-6-11-7-3-10-4-8-12-9-5-10;6-3-5-2-1-4(7)8;2*1-2/h9-12,15,25-28H,7-8,13-14,16-21H2,1-6H3,(H,35,36);2H,1,3-9H2;3H,1-2H2,(H,5,6)(H,7,8);2*1-2H3/t25-,26?,27?,28?,31?,32?,33-,34?;;;;/m1..../s1
• InChIKey: GKXCVADQMPBRPS-ADVAVFAKSA-N
• XLogP: 11.03
• TPSA: 125.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.24
LogP ≤ 5	11.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(5aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;ethane;3-formamidopropanoic acid;4-(2-prop-2-enoxyethyl)morpholine?

The IUPAC name of 4-[(5aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;ethane;3-formamidopropanoic acid;4-(2-prop-2-enoxyethyl)morpholine (CID 144682054) is 4-[(5aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;ethane;3-formamidopropanoic acid;4-(2-prop-2-enoxyethyl)morpholine.

What is the SMILES notation for 4-[(5aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;ethane;3-formamidopropanoic acid;4-(2-prop-2-enoxyethyl)morpholine?

The canonical SMILES for 4-[(5aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;ethane;3-formamidopropanoic acid;4-(2-prop-2-enoxyethyl)morpholine is C=CCOCCN1CCOCC1.CC.CC.CC1(C)C(c2ccc(C(=O)O)cc2)=CCC2(C)C1CCC1(C)C2CCC2[C@H]3CCCC3(C)CC[C@]21C.O=CNCCC(=O)O.

What is the InChIKey of 4-[(5aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;ethane;3-formamidopropanoic acid;4-(2-prop-2-enoxyethyl)morpholine?

The InChIKey is GKXCVADQMPBRPS-ADVAVFAKSA-N. The full InChI is InChI=1S/C34H48O2.C9H17NO2.C4H7NO3.2C2H6/c1-30(2)24(22-9-11-23(12-10-22)29(35)36)15-18-32(4)27(30)16-19-34(6)28(32)14-13-26-25-8-7-17-31(25,3)20-21-33(26,34)5;1-2-6-11-7-3-10-4-8-12-9-5-10;6-3-5-2-1-4(7)8;2*1-2/h9-12,15,25-28H,7-8,13-14,16-21H2,1-6H3,(H,35,36);2H,1,3-9H2;3H,1-2H2,(H,5,6)(H,7,8);2*1-2H3/t25-,26?,27?,28?,31?,32?,33-,34?;;;;/m1..../s1.

What are the key properties of 4-[(5aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;ethane;3-formamidopropanoic acid;4-(2-prop-2-enoxyethyl)morpholine?

4-[(5aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;ethane;3-formamidopropanoic acid;4-(2-prop-2-enoxyethyl)morpholine has a molecular weight of 837.24 g/mol, XLogP of 11.03, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;ethane;3-formamidopropanoic acid;4-(2-prop-2-enoxyethyl)morpholine is sourced from PubChem (CID 144682054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).