11-[[(1R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-1-[3-[2-(diethylamino)ethylsulfanyl]prop-1-en-2-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]undecanoic acid

C47H82N2O3S — CID 21146492

About 11-[[(1R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-1-[3-[2-(diethylamino)ethylsulfanyl]prop-1-en-2-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]undecanoic acid

11-[[(1R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-1-[3-[2-(diethylamino)ethylsulfanyl]prop-1-en-2-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]undecanoic acid (PubChem CID 21146492) has the molecular formula C47H82N2O3S and a molecular weight of 755.25 g/mol. Its IUPAC name is 11-[[(1R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-1-[3-[2-(diethylamino)ethylsulfanyl]prop-1-en-2-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]undecanoic acid.

Molecular Properties

• Compound Name: 11-[[(1R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-1-[3-[2-(diethylamino)ethylsulfanyl]prop-1-en-2-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]undecanoic acid
• PubChem CID: 21146492
• Molecular Formula: C47H82N2O3S
• Molecular Weight: 755.25 g/mol
• Exact Mass: 754.60
• IUPAC Name: 11-[[(1R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-1-[3-[2-(diethylamino)ethylsulfanyl]prop-1-en-2-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]undecanoic acid
• SMILES: C=C(CSCCN(CC)CC)[C@@H]1CC[C@]2(C(=O)NCCCCCCCCCCC(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCCC(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C47H82N2O3S/c1-9-49(10-2)32-33-53-34-35(3)36-23-28-47(42(52)48-31-18-16-14-12-11-13-15-17-20-40(50)51)30-29-45(7)37(41(36)47)21-22-39-44(6)26-19-25-43(4,5)38(44)24-27-46(39,45)8/h36-39,41H,3,9-34H2,1-2,4-8H3,(H,48,52)(H,50,51)/t36-,37+,38-,39+,41+,44-,45+,46+,47-/m0/s1
• InChIKey: JRBSPQWTSYFOPT-JETGEAOGSA-N
• XLogP: 11.80
• TPSA: 69.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 20
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.25
LogP ≤ 5	11.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-[[(1R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-1-[3-[2-(diethylamino)ethylsulfanyl]prop-1-en-2-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]undecanoic acid?

The IUPAC name of 11-[[(1R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-1-[3-[2-(diethylamino)ethylsulfanyl]prop-1-en-2-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]undecanoic acid (CID 21146492) is 11-[[(1R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-1-[3-[2-(diethylamino)ethylsulfanyl]prop-1-en-2-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]undecanoic acid.

What is the SMILES notation for 11-[[(1R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-1-[3-[2-(diethylamino)ethylsulfanyl]prop-1-en-2-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]undecanoic acid?

The canonical SMILES for 11-[[(1R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-1-[3-[2-(diethylamino)ethylsulfanyl]prop-1-en-2-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]undecanoic acid is C=C(CSCCN(CC)CC)[C@@H]1CC[C@]2(C(=O)NCCCCCCCCCCC(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCCC(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of 11-[[(1R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-1-[3-[2-(diethylamino)ethylsulfanyl]prop-1-en-2-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]undecanoic acid?

The InChIKey is JRBSPQWTSYFOPT-JETGEAOGSA-N. The full InChI is InChI=1S/C47H82N2O3S/c1-9-49(10-2)32-33-53-34-35(3)36-23-28-47(42(52)48-31-18-16-14-12-11-13-15-17-20-40(50)51)30-29-45(7)37(41(36)47)21-22-39-44(6)26-19-25-43(4,5)38(44)24-27-46(39,45)8/h36-39,41H,3,9-34H2,1-2,4-8H3,(H,48,52)(H,50,51)/t36-,37+,38-,39+,41+,44-,45+,46+,47-/m0/s1.

What are the key properties of 11-[[(1R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-1-[3-[2-(diethylamino)ethylsulfanyl]prop-1-en-2-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]undecanoic acid?

11-[[(1R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-1-[3-[2-(diethylamino)ethylsulfanyl]prop-1-en-2-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]undecanoic acid has a molecular weight of 755.25 g/mol, XLogP of 11.80, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[[(1R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-1-[3-[2-(diethylamino)ethylsulfanyl]prop-1-en-2-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]undecanoic acid is sourced from PubChem (CID 21146492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).