lithium;4-[(3S,10S,13R,17R)-10,13-dimethyl-3-[[(Z)-octadec-9-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;ethyl 2-[4-[(3S,10S,13R,17R)-10,13-dimethyl-3-[[(Z)-octadec-9-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl-(2-ethoxy-2-oxoethyl)amino]acetate;ethyl 2-[(2-ethoxy-2-oxoethyl)amino]acetate;hydroxide

C100H175LiN4O14 — CID 158465742

About lithium;4-[(3S,10S,13R,17R)-10,13-dimethyl-3-[[(Z)-octadec-9-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;ethyl 2-[4-[(3S,10S,13R,17R)-10,13-dimethyl-3-[[(Z)-octadec-9-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl-(2-ethoxy-2-oxoethyl)amino]acetate;ethyl 2-[(2-ethoxy-2-oxoethyl)amino]acetate;hydroxide

lithium;4-[(3S,10S,13R,17R)-10,13-dimethyl-3-[[(Z)-octadec-9-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;ethyl 2-[4-[(3S,10S,13R,17R)-10,13-dimethyl-3-[[(Z)-octadec-9-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl-(2-ethoxy-2-oxoethyl)amino]acetate;ethyl 2-[(2-ethoxy-2-oxoethyl)amino]acetate;hydroxide (PubChem CID 158465742) has the molecular formula C100H175LiN4O14 and a molecular weight of 1664.45 g/mol. Its IUPAC name is lithium;4-[(3S,10S,13R,17R)-10,13-dimethyl-3-[[(Z)-octadec-9-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;ethyl 2-[4-[(3S,10S,13R,17R)-10,13-dimethyl-3-[[(Z)-octadec-9-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl-(2-ethoxy-2-oxoethyl)amino]acetate;ethyl 2-[(2-ethoxy-2-oxoethyl)amino]acetate;hydroxide.

Molecular Properties

• Compound Name: lithium;4-[(3S,10S,13R,17R)-10,13-dimethyl-3-[[(Z)-octadec-9-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;ethyl 2-[4-[(3S,10S,13R,17R)-10,13-dimethyl-3-[[(Z)-octadec-9-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl-(2-ethoxy-2-oxoethyl)amino]acetate;ethyl 2-[(2-ethoxy-2-oxoethyl)amino]acetate;hydroxide
• PubChem CID: 158465742
• Molecular Formula: C100H175LiN4O14
• Molecular Weight: 1664.45 g/mol
• Exact Mass: 1663.33
• IUPAC Name: lithium;4-[(3S,10S,13R,17R)-10,13-dimethyl-3-[[(Z)-octadec-9-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;ethyl 2-[4-[(3S,10S,13R,17R)-10,13-dimethyl-3-[[(Z)-octadec-9-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl-(2-ethoxy-2-oxoethyl)amino]acetate;ethyl 2-[(2-ethoxy-2-oxoethyl)amino]acetate;hydroxide
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H]1CC[C@@]2(C)C(CCC3C2CC[C@@]2(C)C3CC[C@@H]2C(C)CCC(=O)N(CC(=O)OCC)CC(=O)OCC)C1.CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H]1CC[C@@]2(C)C(CCC3C2CC[C@@]2(C)C3CC[C@@H]2C(C)CCC(=O)O)C1.CCOC(=O)CNCC(=O)OCC.[Li+].[OH-]
• InChI: InChI=1S/C50H86N2O6.C42H73NO3.C8H15NO4.Li.H2O/c1-7-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-45(53)51-40-31-33-49(5)39(35-40)26-27-41-43-29-28-42(50(43,6)34-32-44(41)49)38(4)25-30-46(54)52(36-47(55)57-8-2)37-48(56)58-9-3;1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-39(44)43-34-27-29-41(3)33(31-34)22-23-35-37-25-24-36(32(2)21-26-40(45)46)42(37,4)30-28-38(35)41;1-3-12-7(10)5-9-6-8(11)13-4-2;;/h16-17,38-44H,7-15,18-37H2,1-6H3,(H,51,53);12-13,32-38H,5-11,14-31H2,1-4H3,(H,43,44)(H,45,46);9H,3-6H2,1-2H3;;1H2/q;;;+1;/p-1/b17-16-;13-12-;;;/t38?,39?,40-,41?,42+,43?,44?,49-,50+;32?,33?,34-,35?,36+,37?,38?,41-,42+;;;/m00.../s1
• InChIKey: HFSOBCFYZQXQSC-XSTRQGBZSA-M
• XLogP: 19.74
• TPSA: 263.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 52
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1664.45
LogP ≤ 5	19.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 lithium;4-[(3S,10S,13R,17R)-10,13-dimethyl-3-[[(Z)-octadec-9-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;ethyl 2-[4-[(3S,10S,13R,17R)-10,13-dimethyl-3-[[(Z)-octadec-9-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl-(2-ethoxy-2-oxoethyl)amino]acetate;ethyl 2-[(2-ethoxy-2-oxoethyl)amino]acetate;hydroxide?

The IUPAC name of lithium;4-[(3S,10S,13R,17R)-10,13-dimethyl-3-[[(Z)-octadec-9-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;ethyl 2-[4-[(3S,10S,13R,17R)-10,13-dimethyl-3-[[(Z)-octadec-9-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl-(2-ethoxy-2-oxoethyl)amino]acetate;ethyl 2-[(2-ethoxy-2-oxoethyl)amino]acetate;hydroxide (CID 158465742) is lithium;4-[(3S,10S,13R,17R)-10,13-dimethyl-3-[[(Z)-octadec-9-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;ethyl 2-[4-[(3S,10S,13R,17R)-10,13-dimethyl-3-[[(Z)-octadec-9-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl-(2-ethoxy-2-oxoethyl)amino]acetate;ethyl 2-[(2-ethoxy-2-oxoethyl)amino]acetate;hydroxide.

What is the SMILES notation for lithium;4-[(3S,10S,13R,17R)-10,13-dimethyl-3-[[(Z)-octadec-9-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;ethyl 2-[4-[(3S,10S,13R,17R)-10,13-dimethyl-3-[[(Z)-octadec-9-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl-(2-ethoxy-2-oxoethyl)amino]acetate;ethyl 2-[(2-ethoxy-2-oxoethyl)amino]acetate;hydroxide?

The canonical SMILES for lithium;4-[(3S,10S,13R,17R)-10,13-dimethyl-3-[[(Z)-octadec-9-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;ethyl 2-[4-[(3S,10S,13R,17R)-10,13-dimethyl-3-[[(Z)-octadec-9-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl-(2-ethoxy-2-oxoethyl)amino]acetate;ethyl 2-[(2-ethoxy-2-oxoethyl)amino]acetate;hydroxide is CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H]1CC[C@@]2(C)C(CCC3C2CC[C@@]2(C)C3CC[C@@H]2C(C)CCC(=O)N(CC(=O)OCC)CC(=O)OCC)C1.CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H]1CC[C@@]2(C)C(CCC3C2CC[C@@]2(C)C3CC[C@@H]2C(C)CCC(=O)O)C1.CCOC(=O)CNCC(=O)OCC.[Li+].[OH-].

What is the InChIKey of lithium;4-[(3S,10S,13R,17R)-10,13-dimethyl-3-[[(Z)-octadec-9-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;ethyl 2-[4-[(3S,10S,13R,17R)-10,13-dimethyl-3-[[(Z)-octadec-9-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl-(2-ethoxy-2-oxoethyl)amino]acetate;ethyl 2-[(2-ethoxy-2-oxoethyl)amino]acetate;hydroxide?

The InChIKey is HFSOBCFYZQXQSC-XSTRQGBZSA-M. The full InChI is InChI=1S/C50H86N2O6.C42H73NO3.C8H15NO4.Li.H2O/c1-7-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-45(53)51-40-31-33-49(5)39(35-40)26-27-41-43-29-28-42(50(43,6)34-32-44(41)49)38(4)25-30-46(54)52(36-47(55)57-8-2)37-48(56)58-9-3;1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-39(44)43-34-27-29-41(3)33(31-34)22-23-35-37-25-24-36(32(2)21-26-40(45)46)42(37,4)30-28-38(35)41;1-3-12-7(10)5-9-6-8(11)13-4-2;;/h16-17,38-44H,7-15,18-37H2,1-6H3,(H,51,53);12-13,32-38H,5-11,14-31H2,1-4H3,(H,43,44)(H,45,46);9H,3-6H2,1-2H3;;1H2/q;;;+1;/p-1/b17-16-;13-12-;;;/t38?,39?,40-,41?,42+,43?,44?,49-,50+;32?,33?,34-,35?,36+,37?,38?,41-,42+;;;/m00.../s1.

What are the key properties of lithium;4-[(3S,10S,13R,17R)-10,13-dimethyl-3-[[(Z)-octadec-9-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;ethyl 2-[4-[(3S,10S,13R,17R)-10,13-dimethyl-3-[[(Z)-octadec-9-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl-(2-ethoxy-2-oxoethyl)amino]acetate;ethyl 2-[(2-ethoxy-2-oxoethyl)amino]acetate;hydroxide?

lithium;4-[(3S,10S,13R,17R)-10,13-dimethyl-3-[[(Z)-octadec-9-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;ethyl 2-[4-[(3S,10S,13R,17R)-10,13-dimethyl-3-[[(Z)-octadec-9-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl-(2-ethoxy-2-oxoethyl)amino]acetate;ethyl 2-[(2-ethoxy-2-oxoethyl)amino]acetate;hydroxide has a molecular weight of 1664.45 g/mol, XLogP of 19.74, 52 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;4-[(3S,10S,13R,17R)-10,13-dimethyl-3-[[(Z)-octadec-9-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;ethyl 2-[4-[(3S,10S,13R,17R)-10,13-dimethyl-3-[[(Z)-octadec-9-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl-(2-ethoxy-2-oxoethyl)amino]acetate;ethyl 2-[(2-ethoxy-2-oxoethyl)amino]acetate;hydroxide is sourced from PubChem (CID 158465742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).