benzyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

C55H88N6O11 — CID 155529274

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

benzyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 155529274) has the molecular formula C55H88N6O11 and a molecular weight of 1009.34 g/mol. Its IUPAC name is benzyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

• Compound Name: benzyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• PubChem CID: 155529274
• Molecular Formula: C55H88N6O11
• Molecular Weight: 1009.34 g/mol
• Exact Mass: 1008.65
• IUPAC Name: benzyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• SMILES: CC[C@H](C)[C@H](N)C(=O)NCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H](OC(=O)CNC(=O)[C@@H](N)[C@@H](C)CC)[C@@H]1[C@@H]2C[C@H](OC(=O)CNC(=O)[C@@H](N)[C@@H](C)CC)[C@]2(C)[C@@H]([C@H](C)CCC(=O)OCc3ccccc3)CC[C@@H]12
• InChI: InChI=1S/C55H88N6O11/c1-10-31(4)48(56)51(66)59-27-44(63)70-37-22-23-54(8)36(24-37)25-41(71-45(64)28-60-52(67)49(57)32(5)11-2)47-39-20-19-38(34(7)18-21-43(62)69-30-35-16-14-13-15-17-35)55(39,9)42(26-40(47)54)72-46(65)29-61-53(68)50(58)33(6)12-3/h13-17,31-34,36-42,47-50H,10-12,18-30,56-58H2,1-9H3,(H,59,66)(H,60,67)(H,61,68)/t31-,32-,33-,34+,36-,37+,38+,39-,40-,41+,42-,47-,48-,49-,50-,54-,55+/m0/s1
• InChIKey: RLWDMGMTFSKSBP-ZLBOMLGVSA-N
• XLogP: 5.23
• TPSA: 270.56 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1009.34
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of benzyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 155529274) is benzyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

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

The canonical SMILES for benzyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is CC[C@H](C)[C@H](N)C(=O)NCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H](OC(=O)CNC(=O)[C@@H](N)[C@@H](C)CC)[C@@H]1[C@@H]2C[C@H](OC(=O)CNC(=O)[C@@H](N)[C@@H](C)CC)[C@]2(C)[C@@H]([C@H](C)CCC(=O)OCc3ccccc3)CC[C@@H]12.

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

The InChIKey is RLWDMGMTFSKSBP-ZLBOMLGVSA-N. The full InChI is InChI=1S/C55H88N6O11/c1-10-31(4)48(56)51(66)59-27-44(63)70-37-22-23-54(8)36(24-37)25-41(71-45(64)28-60-52(67)49(57)32(5)11-2)47-39-20-19-38(34(7)18-21-43(62)69-30-35-16-14-13-15-17-35)55(39,9)42(26-40(47)54)72-46(65)29-61-53(68)50(58)33(6)12-3/h13-17,31-34,36-42,47-50H,10-12,18-30,56-58H2,1-9H3,(H,59,66)(H,60,67)(H,61,68)/t31-,32-,33-,34+,36-,37+,38+,39-,40-,41+,42-,47-,48-,49-,50-,54-,55+/m0/s1.

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

benzyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 1009.34 g/mol, XLogP of 5.23, 24 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 155529274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).