ethyl 2-[[(4R)-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

C50H86N2O6 — CID 118246062

About ethyl 2-[[(4R)-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-[[(4R)-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 (PubChem CID 118246062) has the molecular formula C50H86N2O6 and a molecular weight of 811.25 g/mol. Its IUPAC name is ethyl 2-[[(4R)-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.

Molecular Properties

• Compound Name: ethyl 2-[[(4R)-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
• PubChem CID: 118246062
• Molecular Formula: C50H86N2O6
• Molecular Weight: 811.25 g/mol
• Exact Mass: 810.65
• IUPAC Name: ethyl 2-[[(4R)-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
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H]1CC[C@@]2(C)C(CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCC(=O)N(CC(=O)OCC)CC(=O)OCC)C1
• InChI: InChI=1S/C50H86N2O6/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/h16-17,38-44H,7-15,18-37H2,1-6H3,(H,51,53)/b17-16-/t38-,39?,40+,41?,42-,43?,44?,49+,50-/m1/s1
• InChIKey: AVJGUHUITVIGIV-BYBAIJRCSA-N
• XLogP: 11.54
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 26
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.25
LogP ≤ 5	11.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 ethyl 2-[[(4R)-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?

The IUPAC name of ethyl 2-[[(4R)-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 (CID 118246062) is ethyl 2-[[(4R)-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.

What is the SMILES notation for ethyl 2-[[(4R)-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?

The canonical SMILES for ethyl 2-[[(4R)-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 is CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H]1CC[C@@]2(C)C(CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCC(=O)N(CC(=O)OCC)CC(=O)OCC)C1.

What is the InChIKey of ethyl 2-[[(4R)-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?

The InChIKey is AVJGUHUITVIGIV-BYBAIJRCSA-N. The full InChI is InChI=1S/C50H86N2O6/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/h16-17,38-44H,7-15,18-37H2,1-6H3,(H,51,53)/b17-16-/t38-,39?,40+,41?,42-,43?,44?,49+,50-/m1/s1.

What are the key properties of ethyl 2-[[(4R)-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-[[(4R)-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 has a molecular weight of 811.25 g/mol, XLogP of 11.54, 26 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(4R)-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 is sourced from PubChem (CID 118246062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).