(2S)-6-[[2-[[(3S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid

C50H72N2O6 — CID 121392412

About (2S)-6-[[2-[[(3S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid

(2S)-6-[[2-[[(3S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid (PubChem CID 121392412) has the molecular formula C50H72N2O6 and a molecular weight of 797.13 g/mol. Its IUPAC name is (2S)-6-[[2-[[(3S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-[[2-[[(3S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
• PubChem CID: 121392412
• Molecular Formula: C50H72N2O6
• Molecular Weight: 797.13 g/mol
• Exact Mass: 796.54
• IUPAC Name: (2S)-6-[[2-[[(3S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CCC2C3CCC4C[C@@H](OCC(=O)NCCCC[C@H](NC(=O)OCC5c6ccccc6-c6ccccc65)C(=O)O)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C50H72N2O6/c1-32(2)13-12-14-33(3)42-22-23-43-40-21-20-34-29-35(24-26-49(34,4)44(40)25-27-50(42,43)5)57-31-46(53)51-28-11-10-19-45(47(54)55)52-48(56)58-30-41-38-17-8-6-15-36(38)37-16-7-9-18-39(37)41/h6-9,15-18,32-35,40-45H,10-14,19-31H2,1-5H3,(H,51,53)(H,52,56)(H,54,55)/t33-,34?,35+,40?,42-,43?,44?,45+,49+,50-/m1/s1
• InChIKey: BEFLRJJWMTWDFC-GYSJVRQTSA-N
• XLogP: 10.77
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.13
LogP ≤ 5	10.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[[2-[[(3S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid?

The IUPAC name of (2S)-6-[[2-[[(3S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid (CID 121392412) is (2S)-6-[[2-[[(3S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid.

What is the SMILES notation for (2S)-6-[[2-[[(3S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid?

The canonical SMILES for (2S)-6-[[2-[[(3S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid is CC(C)CCC[C@@H](C)[C@H]1CCC2C3CCC4C[C@@H](OCC(=O)NCCCC[C@H](NC(=O)OCC5c6ccccc6-c6ccccc65)C(=O)O)CC[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of (2S)-6-[[2-[[(3S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid?

The InChIKey is BEFLRJJWMTWDFC-GYSJVRQTSA-N. The full InChI is InChI=1S/C50H72N2O6/c1-32(2)13-12-14-33(3)42-22-23-43-40-21-20-34-29-35(24-26-49(34,4)44(40)25-27-50(42,43)5)57-31-46(53)51-28-11-10-19-45(47(54)55)52-48(56)58-30-41-38-17-8-6-15-36(38)37-16-7-9-18-39(37)41/h6-9,15-18,32-35,40-45H,10-14,19-31H2,1-5H3,(H,51,53)(H,52,56)(H,54,55)/t33-,34?,35+,40?,42-,43?,44?,45+,49+,50-/m1/s1.

What are the key properties of (2S)-6-[[2-[[(3S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid?

(2S)-6-[[2-[[(3S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid has a molecular weight of 797.13 g/mol, XLogP of 10.77, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-[[2-[[(3S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid is sourced from PubChem (CID 121392412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).