[(2S,4S,6R)-4-aminooxy-6-[[(3S)-17-[5-[(2R,4S,6S)-6-[[(2R,4S,6S)-6-(aminooxymethyl)-4-nitrosooxan-2-yl]oxymethyl]-4-nitrosooxan-2-yl]oxy-6-methyl-6-nitrosoheptan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methanol

C48H81N5O12 — CID 118146515

About [(2S,4S,6R)-4-aminooxy-6-[[(3S)-17-[5-[(2R,4S,6S)-6-[[(2R,4S,6S)-6-(aminooxymethyl)-4-nitrosooxan-2-yl]oxymethyl]-4-nitrosooxan-2-yl]oxy-6-methyl-6-nitrosoheptan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methanol

[(2S,4S,6R)-4-aminooxy-6-[[(3S)-17-[5-[(2R,4S,6S)-6-[[(2R,4S,6S)-6-(aminooxymethyl)-4-nitrosooxan-2-yl]oxymethyl]-4-nitrosooxan-2-yl]oxy-6-methyl-6-nitrosoheptan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methanol (PubChem CID 118146515) has the molecular formula C48H81N5O12 and a molecular weight of 920.20 g/mol. Its IUPAC name is [(2S,4S,6R)-4-aminooxy-6-[[(3S)-17-[5-[(2R,4S,6S)-6-[[(2R,4S,6S)-6-(aminooxymethyl)-4-nitrosooxan-2-yl]oxymethyl]-4-nitrosooxan-2-yl]oxy-6-methyl-6-nitrosoheptan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methanol.

Molecular Properties

• Compound Name: [(2S,4S,6R)-4-aminooxy-6-[[(3S)-17-[5-[(2R,4S,6S)-6-[[(2R,4S,6S)-6-(aminooxymethyl)-4-nitrosooxan-2-yl]oxymethyl]-4-nitrosooxan-2-yl]oxy-6-methyl-6-nitrosoheptan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methanol
• PubChem CID: 118146515
• Molecular Formula: C48H81N5O12
• Molecular Weight: 920.20 g/mol
• Exact Mass: 919.59
• IUPAC Name: [(2S,4S,6R)-4-aminooxy-6-[[(3S)-17-[5-[(2R,4S,6S)-6-[[(2R,4S,6S)-6-(aminooxymethyl)-4-nitrosooxan-2-yl]oxymethyl]-4-nitrosooxan-2-yl]oxy-6-methyl-6-nitrosoheptan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methanol
• SMILES: CC(CCC(O[C@H]1C[C@@H](N=O)C[C@@H](CO[C@H]2C[C@@H](N=O)C[C@@H](CON)O2)O1)C(C)(C)N=O)C1CCC2(C)C3CC=C4C(CC[C@H](O[C@H]5C[C@@H](ON)C[C@@H](CO)O5)C4(C)C)C3(C)CCC12C
• InChI: InChI=1S/C48H81N5O12/c1-28(9-13-40(45(4,5)53-57)64-42-22-30(52-56)19-33(62-42)26-58-41-21-29(51-55)20-34(61-41)27-59-49)35-15-16-48(8)38-12-10-36-37(46(38,6)17-18-47(35,48)7)11-14-39(44(36,2)3)63-43-24-31(65-50)23-32(25-54)60-43/h10,28-35,37-43,54H,9,11-27,49-50H2,1-8H3/t28?,29-,30-,31-,32-,33-,34-,35?,37?,38?,39-,40?,41+,42-,43-,46?,47?,48?/m0/s1
• InChIKey: AVMWECXXOSGTPQ-PFWXIOKKSA-N
• XLogP: 8.27
• TPSA: 234.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	920.20
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,6R)-4-aminooxy-6-[[(3S)-17-[5-[(2R,4S,6S)-6-[[(2R,4S,6S)-6-(aminooxymethyl)-4-nitrosooxan-2-yl]oxymethyl]-4-nitrosooxan-2-yl]oxy-6-methyl-6-nitrosoheptan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methanol?

The IUPAC name of [(2S,4S,6R)-4-aminooxy-6-[[(3S)-17-[5-[(2R,4S,6S)-6-[[(2R,4S,6S)-6-(aminooxymethyl)-4-nitrosooxan-2-yl]oxymethyl]-4-nitrosooxan-2-yl]oxy-6-methyl-6-nitrosoheptan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methanol (CID 118146515) is [(2S,4S,6R)-4-aminooxy-6-[[(3S)-17-[5-[(2R,4S,6S)-6-[[(2R,4S,6S)-6-(aminooxymethyl)-4-nitrosooxan-2-yl]oxymethyl]-4-nitrosooxan-2-yl]oxy-6-methyl-6-nitrosoheptan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methanol.

What is the SMILES notation for [(2S,4S,6R)-4-aminooxy-6-[[(3S)-17-[5-[(2R,4S,6S)-6-[[(2R,4S,6S)-6-(aminooxymethyl)-4-nitrosooxan-2-yl]oxymethyl]-4-nitrosooxan-2-yl]oxy-6-methyl-6-nitrosoheptan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methanol?

The canonical SMILES for [(2S,4S,6R)-4-aminooxy-6-[[(3S)-17-[5-[(2R,4S,6S)-6-[[(2R,4S,6S)-6-(aminooxymethyl)-4-nitrosooxan-2-yl]oxymethyl]-4-nitrosooxan-2-yl]oxy-6-methyl-6-nitrosoheptan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methanol is CC(CCC(O[C@H]1C[C@@H](N=O)C[C@@H](CO[C@H]2C[C@@H](N=O)C[C@@H](CON)O2)O1)C(C)(C)N=O)C1CCC2(C)C3CC=C4C(CC[C@H](O[C@H]5C[C@@H](ON)C[C@@H](CO)O5)C4(C)C)C3(C)CCC12C.

What is the InChIKey of [(2S,4S,6R)-4-aminooxy-6-[[(3S)-17-[5-[(2R,4S,6S)-6-[[(2R,4S,6S)-6-(aminooxymethyl)-4-nitrosooxan-2-yl]oxymethyl]-4-nitrosooxan-2-yl]oxy-6-methyl-6-nitrosoheptan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methanol?

The InChIKey is AVMWECXXOSGTPQ-PFWXIOKKSA-N. The full InChI is InChI=1S/C48H81N5O12/c1-28(9-13-40(45(4,5)53-57)64-42-22-30(52-56)19-33(62-42)26-58-41-21-29(51-55)20-34(61-41)27-59-49)35-15-16-48(8)38-12-10-36-37(46(38,6)17-18-47(35,48)7)11-14-39(44(36,2)3)63-43-24-31(65-50)23-32(25-54)60-43/h10,28-35,37-43,54H,9,11-27,49-50H2,1-8H3/t28?,29-,30-,31-,32-,33-,34-,35?,37?,38?,39-,40?,41+,42-,43-,46?,47?,48?/m0/s1.

What are the key properties of [(2S,4S,6R)-4-aminooxy-6-[[(3S)-17-[5-[(2R,4S,6S)-6-[[(2R,4S,6S)-6-(aminooxymethyl)-4-nitrosooxan-2-yl]oxymethyl]-4-nitrosooxan-2-yl]oxy-6-methyl-6-nitrosoheptan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methanol?

[(2S,4S,6R)-4-aminooxy-6-[[(3S)-17-[5-[(2R,4S,6S)-6-[[(2R,4S,6S)-6-(aminooxymethyl)-4-nitrosooxan-2-yl]oxymethyl]-4-nitrosooxan-2-yl]oxy-6-methyl-6-nitrosoheptan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methanol has a molecular weight of 920.20 g/mol, XLogP of 8.27, 19 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4S,6R)-4-aminooxy-6-[[(3S)-17-[5-[(2R,4S,6S)-6-[[(2R,4S,6S)-6-(aminooxymethyl)-4-nitrosooxan-2-yl]oxymethyl]-4-nitrosooxan-2-yl]oxy-6-methyl-6-nitrosoheptan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methanol is sourced from PubChem (CID 118146515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).