O-[(2S,4S,6R)-2-[[(2R,4S,6S)-6-(aminooxymethyl)-4-nitrosooxan-2-yl]oxymethyl]-6-[2-methyl-2-nitroso-6-[(3S)-4,4,9,13,14-pentamethyl-3-[(2R,4S,6S)-4-nitroso-6-(nitrosomethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-yl]oxyoxan-4-yl]hydroxylamine

C48H80N6O12 — CID 118146554

IUPACO-[(2S,4S,6R)-2-[[(2R,4S,6S)-6-(aminooxymethyl)-4-nitrosooxan-2-yl]oxymethyl]-6-[2-methyl-2-nitroso-6-[(3S)-4,4,9,13,14-pentamethyl-3-[(2R,4S,6S)-4-nitroso-6-(nitrosomethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-yl]oxyoxan-4-yl]hydroxylamine
SMILESCC(CCC(O[C@H]1C[C@@H](ON)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](N=O)C[C@@H](CN=O)O5)C4(C)C)C3(C)CCC12C
InChIInChI=1S/C48H80N6O12/c1-28(9-13-40(45(4,5)54-58)65-43-24-31(66-50)23-34(63-43)26-59-41-21-30(53-57)20-33(62-41)27-60-49)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)64-42-22-29(52-56)19-32(61-42)25-51-55/h10,28-35,37-43H,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
InChIKeyWICHNAZMZYVSFB-PFWXIOKKSA-N
MW933.20 g/mol
LogP9.04
Rot. Bonds20

About O-[(2S,4S,6R)-2-[[(2R,4S,6S)-6-(aminooxymethyl)-4-nitrosooxan-2-yl]oxymethyl]-6-[2-methyl-2-nitroso-6-[(3S)-4,4,9,13,14-pentamethyl-3-[(2R,4S,6S)-4-nitroso-6-(nitrosomethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-yl]oxyoxan-4-yl]hydroxylamine

O-[(2S,4S,6R)-2-[[(2R,4S,6S)-6-(aminooxymethyl)-4-nitrosooxan-2-yl]oxymethyl]-6-[2-methyl-2-nitroso-6-[(3S)-4,4,9,13,14-pentamethyl-3-[(2R,4S,6S)-4-nitroso-6-(nitrosomethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-yl]oxyoxan-4-yl]hydroxylamine (PubChem CID 118146554) has the molecular formula C48H80N6O12 and a molecular weight of 933.20 g/mol. Its IUPAC name is O-[(2S,4S,6R)-2-[[(2R,4S,6S)-6-(aminooxymethyl)-4-nitrosooxan-2-yl]oxymethyl]-6-[2-methyl-2-nitroso-6-[(3S)-4,4,9,13,14-pentamethyl-3-[(2R,4S,6S)-4-nitroso-6-(nitrosomethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-yl]oxyoxan-4-yl]hydroxylamine.

Molecular Properties

Compound NameO-[(2S,4S,6R)-2-[[(2R,4S,6S)-6-(aminooxymethyl)-4-nitrosooxan-2-yl]oxymethyl]-6-[2-methyl-2-nitroso-6-[(3S)-4,4,9,13,14-pentamethyl-3-[(2R,4S,6S)-4-nitroso-6-(nitrosomethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-yl]oxyoxan-4-yl]hydroxylamine
PubChem CID118146554
Molecular FormulaC48H80N6O12
Molecular Weight933.20 g/mol
Exact Mass932.58
IUPAC NameO-[(2S,4S,6R)-2-[[(2R,4S,6S)-6-(aminooxymethyl)-4-nitrosooxan-2-yl]oxymethyl]-6-[2-methyl-2-nitroso-6-[(3S)-4,4,9,13,14-pentamethyl-3-[(2R,4S,6S)-4-nitroso-6-(nitrosomethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-yl]oxyoxan-4-yl]hydroxylamine
SMILESCC(CCC(O[C@H]1C[C@@H](ON)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](N=O)C[C@@H](CN=O)O5)C4(C)C)C3(C)CCC12C
InChIInChI=1S/C48H80N6O12/c1-28(9-13-40(45(4,5)54-58)65-43-24-31(66-50)23-34(63-43)26-59-41-21-30(53-57)20-33(62-41)27-60-49)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)64-42-22-29(52-56)19-32(61-42)25-51-55/h10,28-35,37-43H,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
InChIKeyWICHNAZMZYVSFB-PFWXIOKKSA-N
XLogP9.04
TPSA243.60 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds20
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500933.20
LogP ≤ 59.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze O-[(2S,4S,6R)-2-[[(2R,4S,6S)-6-(aminooxymethyl)-4-nitrosooxan-2-yl]oxymethyl]-6-[2-methyl-2-nitroso-6-[(3S)-4,4,9,13,14-pentamethyl-3-[(2R,4S,6S)-4-nitroso-6-(nitrosomethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-yl]oxyoxan-4-yl]hydroxylamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of O-[(2S,4S,6R)-2-[[(2R,4S,6S)-6-(aminooxymethyl)-4-nitrosooxan-2-yl]oxymethyl]-6-[2-methyl-2-nitroso-6-[(3S)-4,4,9,13,14-pentamethyl-3-[(2R,4S,6S)-4-nitroso-6-(nitrosomethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-yl]oxyoxan-4-yl]hydroxylamine?
The IUPAC name of O-[(2S,4S,6R)-2-[[(2R,4S,6S)-6-(aminooxymethyl)-4-nitrosooxan-2-yl]oxymethyl]-6-[2-methyl-2-nitroso-6-[(3S)-4,4,9,13,14-pentamethyl-3-[(2R,4S,6S)-4-nitroso-6-(nitrosomethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-yl]oxyoxan-4-yl]hydroxylamine (CID 118146554) is O-[(2S,4S,6R)-2-[[(2R,4S,6S)-6-(aminooxymethyl)-4-nitrosooxan-2-yl]oxymethyl]-6-[2-methyl-2-nitroso-6-[(3S)-4,4,9,13,14-pentamethyl-3-[(2R,4S,6S)-4-nitroso-6-(nitrosomethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-yl]oxyoxan-4-yl]hydroxylamine.
What is the SMILES notation for O-[(2S,4S,6R)-2-[[(2R,4S,6S)-6-(aminooxymethyl)-4-nitrosooxan-2-yl]oxymethyl]-6-[2-methyl-2-nitroso-6-[(3S)-4,4,9,13,14-pentamethyl-3-[(2R,4S,6S)-4-nitroso-6-(nitrosomethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-yl]oxyoxan-4-yl]hydroxylamine?
The canonical SMILES for O-[(2S,4S,6R)-2-[[(2R,4S,6S)-6-(aminooxymethyl)-4-nitrosooxan-2-yl]oxymethyl]-6-[2-methyl-2-nitroso-6-[(3S)-4,4,9,13,14-pentamethyl-3-[(2R,4S,6S)-4-nitroso-6-(nitrosomethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-yl]oxyoxan-4-yl]hydroxylamine is CC(CCC(O[C@H]1C[C@@H](ON)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](N=O)C[C@@H](CN=O)O5)C4(C)C)C3(C)CCC12C.
What is the InChIKey of O-[(2S,4S,6R)-2-[[(2R,4S,6S)-6-(aminooxymethyl)-4-nitrosooxan-2-yl]oxymethyl]-6-[2-methyl-2-nitroso-6-[(3S)-4,4,9,13,14-pentamethyl-3-[(2R,4S,6S)-4-nitroso-6-(nitrosomethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-yl]oxyoxan-4-yl]hydroxylamine?
The InChIKey is WICHNAZMZYVSFB-PFWXIOKKSA-N. The full InChI is InChI=1S/C48H80N6O12/c1-28(9-13-40(45(4,5)54-58)65-43-24-31(66-50)23-34(63-43)26-59-41-21-30(53-57)20-33(62-41)27-60-49)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)64-42-22-29(52-56)19-32(61-42)25-51-55/h10,28-35,37-43H,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 O-[(2S,4S,6R)-2-[[(2R,4S,6S)-6-(aminooxymethyl)-4-nitrosooxan-2-yl]oxymethyl]-6-[2-methyl-2-nitroso-6-[(3S)-4,4,9,13,14-pentamethyl-3-[(2R,4S,6S)-4-nitroso-6-(nitrosomethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-yl]oxyoxan-4-yl]hydroxylamine?
O-[(2S,4S,6R)-2-[[(2R,4S,6S)-6-(aminooxymethyl)-4-nitrosooxan-2-yl]oxymethyl]-6-[2-methyl-2-nitroso-6-[(3S)-4,4,9,13,14-pentamethyl-3-[(2R,4S,6S)-4-nitroso-6-(nitrosomethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-yl]oxyoxan-4-yl]hydroxylamine has a molecular weight of 933.20 g/mol, XLogP of 9.04, 20 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(2S,4S,6R)-2-[[(2R,4S,6S)-6-(aminooxymethyl)-4-nitrosooxan-2-yl]oxymethyl]-6-[2-methyl-2-nitroso-6-[(3S)-4,4,9,13,14-pentamethyl-3-[(2R,4S,6S)-4-nitroso-6-(nitrosomethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-yl]oxyoxan-4-yl]hydroxylamine is sourced from PubChem (CID 118146554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).