[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-aminoacetate;bis([(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (5S)-5-amino-4-oxohexanoate);[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride

C117H190ClN5O21 — CID 167554973

About [(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-aminoacetate;bis([(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (5S)-5-amino-4-oxohexanoate);[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride

[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-aminoacetate;bis([(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (5S)-5-amino-4-oxohexanoate);[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride (PubChem CID 167554973) has the molecular formula C117H190ClN5O21 and a molecular weight of 2038.27 g/mol. Its IUPAC name is [(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-aminoacetate;bis([(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (5S)-5-amino-4-oxohexanoate);[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride.

Molecular Properties

• Compound Name: [(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-aminoacetate;bis([(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (5S)-5-amino-4-oxohexanoate);[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride
• PubChem CID: 167554973
• Molecular Formula: C117H190ClN5O21
• Molecular Weight: 2038.27 g/mol
• Exact Mass: 2036.36
• IUPAC Name: [(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-aminoacetate;bis([(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (5S)-5-amino-4-oxohexanoate);[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride
• SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)CCC(=O)[C@H](C)N)CC[C@]4(C)[C@H]3CC[C@]12C.CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)CCC(=O)[C@H](C)N)CC[C@]4(C)[C@H]3CC[C@]12C.CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)CCC(=O)[C@H](C)NC(=O)OC(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C.CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)CN)CC[C@]4(C)[C@H]3CC[C@]12C.C[C@H](NC(=O)OC(C)(C)C)C(=O)O.Cl
• InChI: InChI=1S/C32H51NO6.2C27H43NO4.C23H37NO3.C8H15NO4.ClH/c1-19(33-29(37)39-30(3,4)5)27(35)12-13-28(36)38-22-14-16-31(6)21(18-22)8-9-23-25-11-10-24(20(2)34)32(25,7)17-15-26(23)31;2*1-16(28)24(30)9-10-25(31)32-19-11-13-26(3)18(15-19)5-6-20-22-8-7-21(17(2)29)27(22,4)14-12-23(20)26;1-14(25)18-6-7-19-17-5-4-15-12-16(27-21(26)13-24)8-10-22(15,2)20(17)9-11-23(18,19)3;1-5(6(10)11)9-7(12)13-8(2,3)4;/h19,21-26H,8-18H2,1-7H3,(H,33,37);2*16,18-23H,5-15,28H2,1-4H3;15-20H,4-13,24H2,1-3H3;5H,1-4H3,(H,9,12)(H,10,11);1H/t19-,21-,22+,23-,24+,25-,26-,31-,32+;2*16-,18-,19+,20-,21+,22-,23-,26-,27+;15-,16+,17-,18+,19-,20-,22-,23+;5-;/m00000./s1
• InChIKey: ARUZVAHZHMMNAT-BWYBLJNISA-N
• XLogP: 21.60
• TPSA: 416.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 24
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2038.27
LogP ≤ 5	21.60
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-aminoacetate;bis([(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (5S)-5-amino-4-oxohexanoate);[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride?

The IUPAC name of [(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-aminoacetate;bis([(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (5S)-5-amino-4-oxohexanoate);[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride (CID 167554973) is [(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-aminoacetate;bis([(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (5S)-5-amino-4-oxohexanoate);[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride.

What is the SMILES notation for [(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-aminoacetate;bis([(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (5S)-5-amino-4-oxohexanoate);[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride?

The canonical SMILES for [(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-aminoacetate;bis([(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (5S)-5-amino-4-oxohexanoate);[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride is CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)CCC(=O)[C@H](C)N)CC[C@]4(C)[C@H]3CC[C@]12C.CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)CCC(=O)[C@H](C)N)CC[C@]4(C)[C@H]3CC[C@]12C.CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)CCC(=O)[C@H](C)NC(=O)OC(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C.CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)CN)CC[C@]4(C)[C@H]3CC[C@]12C.C[C@H](NC(=O)OC(C)(C)C)C(=O)O.Cl.

What is the InChIKey of [(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-aminoacetate;bis([(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (5S)-5-amino-4-oxohexanoate);[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride?

The InChIKey is ARUZVAHZHMMNAT-BWYBLJNISA-N. The full InChI is InChI=1S/C32H51NO6.2C27H43NO4.C23H37NO3.C8H15NO4.ClH/c1-19(33-29(37)39-30(3,4)5)27(35)12-13-28(36)38-22-14-16-31(6)21(18-22)8-9-23-25-11-10-24(20(2)34)32(25,7)17-15-26(23)31;2*1-16(28)24(30)9-10-25(31)32-19-11-13-26(3)18(15-19)5-6-20-22-8-7-21(17(2)29)27(22,4)14-12-23(20)26;1-14(25)18-6-7-19-17-5-4-15-12-16(27-21(26)13-24)8-10-22(15,2)20(17)9-11-23(18,19)3;1-5(6(10)11)9-7(12)13-8(2,3)4;/h19,21-26H,8-18H2,1-7H3,(H,33,37);2*16,18-23H,5-15,28H2,1-4H3;15-20H,4-13,24H2,1-3H3;5H,1-4H3,(H,9,12)(H,10,11);1H/t19-,21-,22+,23-,24+,25-,26-,31-,32+;2*16-,18-,19+,20-,21+,22-,23-,26-,27+;15-,16+,17-,18+,19-,20-,22-,23+;5-;/m00000./s1.

What are the key properties of [(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-aminoacetate;bis([(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (5S)-5-amino-4-oxohexanoate);[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride?

[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-aminoacetate;bis([(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (5S)-5-amino-4-oxohexanoate);[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride has a molecular weight of 2038.27 g/mol, XLogP of 21.60, 24 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-aminoacetate;bis([(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (5S)-5-amino-4-oxohexanoate);[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride is sourced from PubChem (CID 167554973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).