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

C48H80N6O12 — CID 118146519

IUPAC3-[(2R,4S,6S)-4-amino-6-(nitrosomethyl)oxan-2-yl]oxy-17-[5-[(2R,4S,6S)-4-aminooxy-6-[[(2R,4S,6S)-6-(aminooxymethyl)-4-nitrosooxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-methyl-6-nitrosoheptan-2-yl]-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
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(CCC(O[C@H]5C[C@@H](N)C[C@@H](CN=O)O5)C4(C)C)C3(C)C(=O)CC12C
InChIInChI=1S/C48H80N6O12/c1-27(9-13-40(45(4,5)54-58)65-43-22-30(66-51)21-33(63-43)25-59-41-20-29(53-57)19-32(62-41)26-60-50)34-15-16-46(6)37-12-10-35-36(48(37,8)38(55)23-47(34,46)7)11-14-39(44(35,2)3)64-42-18-28(49)17-31(61-42)24-52-56/h10,27-34,36-37,39-43H,9,11-26,49-51H2,1-8H3/t27?,28-,29-,30-,31-,32-,33-,34?,36?,37?,39?,40?,41+,42-,43-,46?,47?,48?/m0/s1
InChIKeyLKWVEOACBBNMMV-AMIVHNEWSA-N
MW933.20 g/mol
LogP7.41
Rot. Bonds19

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

3-[(2R,4S,6S)-4-amino-6-(nitrosomethyl)oxan-2-yl]oxy-17-[5-[(2R,4S,6S)-4-aminooxy-6-[[(2R,4S,6S)-6-(aminooxymethyl)-4-nitrosooxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-methyl-6-nitrosoheptan-2-yl]-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one (PubChem CID 118146519) has the molecular formula C48H80N6O12 and a molecular weight of 933.20 g/mol. Its IUPAC name is 3-[(2R,4S,6S)-4-amino-6-(nitrosomethyl)oxan-2-yl]oxy-17-[5-[(2R,4S,6S)-4-aminooxy-6-[[(2R,4S,6S)-6-(aminooxymethyl)-4-nitrosooxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-methyl-6-nitrosoheptan-2-yl]-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one.

Molecular Properties

Compound Name3-[(2R,4S,6S)-4-amino-6-(nitrosomethyl)oxan-2-yl]oxy-17-[5-[(2R,4S,6S)-4-aminooxy-6-[[(2R,4S,6S)-6-(aminooxymethyl)-4-nitrosooxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-methyl-6-nitrosoheptan-2-yl]-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
PubChem CID118146519
Molecular FormulaC48H80N6O12
Molecular Weight933.20 g/mol
Exact Mass932.58
IUPAC Name3-[(2R,4S,6S)-4-amino-6-(nitrosomethyl)oxan-2-yl]oxy-17-[5-[(2R,4S,6S)-4-aminooxy-6-[[(2R,4S,6S)-6-(aminooxymethyl)-4-nitrosooxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-methyl-6-nitrosoheptan-2-yl]-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
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(CCC(O[C@H]5C[C@@H](N)C[C@@H](CN=O)O5)C4(C)C)C3(C)C(=O)CC12C
InChIInChI=1S/C48H80N6O12/c1-27(9-13-40(45(4,5)54-58)65-43-22-30(66-51)21-33(63-43)25-59-41-20-29(53-57)19-32(62-41)26-60-50)34-15-16-46(6)37-12-10-35-36(48(37,8)38(55)23-47(34,46)7)11-14-39(44(35,2)3)64-42-18-28(49)17-31(61-42)24-52-56/h10,27-34,36-37,39-43H,9,11-26,49-51H2,1-8H3/t27?,28-,29-,30-,31-,32-,33-,34?,36?,37?,39?,40?,41+,42-,43-,46?,47?,48?/m0/s1
InChIKeyLKWVEOACBBNMMV-AMIVHNEWSA-N
XLogP7.41
TPSA257.26 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds19
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500933.20
LogP ≤ 57.41
H-Bond Donors ≤ 53
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 3-[(2R,4S,6S)-4-amino-6-(nitrosomethyl)oxan-2-yl]oxy-17-[5-[(2R,4S,6S)-4-aminooxy-6-[[(2R,4S,6S)-6-(aminooxymethyl)-4-nitrosooxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-methyl-6-nitrosoheptan-2-yl]-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,4S,6S)-4-amino-6-(nitrosomethyl)oxan-2-yl]oxy-17-[5-[(2R,4S,6S)-4-aminooxy-6-[[(2R,4S,6S)-6-(aminooxymethyl)-4-nitrosooxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-methyl-6-nitrosoheptan-2-yl]-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one?
The IUPAC name of 3-[(2R,4S,6S)-4-amino-6-(nitrosomethyl)oxan-2-yl]oxy-17-[5-[(2R,4S,6S)-4-aminooxy-6-[[(2R,4S,6S)-6-(aminooxymethyl)-4-nitrosooxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-methyl-6-nitrosoheptan-2-yl]-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one (CID 118146519) is 3-[(2R,4S,6S)-4-amino-6-(nitrosomethyl)oxan-2-yl]oxy-17-[5-[(2R,4S,6S)-4-aminooxy-6-[[(2R,4S,6S)-6-(aminooxymethyl)-4-nitrosooxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-methyl-6-nitrosoheptan-2-yl]-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one.
What is the SMILES notation for 3-[(2R,4S,6S)-4-amino-6-(nitrosomethyl)oxan-2-yl]oxy-17-[5-[(2R,4S,6S)-4-aminooxy-6-[[(2R,4S,6S)-6-(aminooxymethyl)-4-nitrosooxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-methyl-6-nitrosoheptan-2-yl]-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one?
The canonical SMILES for 3-[(2R,4S,6S)-4-amino-6-(nitrosomethyl)oxan-2-yl]oxy-17-[5-[(2R,4S,6S)-4-aminooxy-6-[[(2R,4S,6S)-6-(aminooxymethyl)-4-nitrosooxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-methyl-6-nitrosoheptan-2-yl]-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one 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(CCC(O[C@H]5C[C@@H](N)C[C@@H](CN=O)O5)C4(C)C)C3(C)C(=O)CC12C.
What is the InChIKey of 3-[(2R,4S,6S)-4-amino-6-(nitrosomethyl)oxan-2-yl]oxy-17-[5-[(2R,4S,6S)-4-aminooxy-6-[[(2R,4S,6S)-6-(aminooxymethyl)-4-nitrosooxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-methyl-6-nitrosoheptan-2-yl]-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one?
The InChIKey is LKWVEOACBBNMMV-AMIVHNEWSA-N. The full InChI is InChI=1S/C48H80N6O12/c1-27(9-13-40(45(4,5)54-58)65-43-22-30(66-51)21-33(63-43)25-59-41-20-29(53-57)19-32(62-41)26-60-50)34-15-16-46(6)37-12-10-35-36(48(37,8)38(55)23-47(34,46)7)11-14-39(44(35,2)3)64-42-18-28(49)17-31(61-42)24-52-56/h10,27-34,36-37,39-43H,9,11-26,49-51H2,1-8H3/t27?,28-,29-,30-,31-,32-,33-,34?,36?,37?,39?,40?,41+,42-,43-,46?,47?,48?/m0/s1.
What are the key properties of 3-[(2R,4S,6S)-4-amino-6-(nitrosomethyl)oxan-2-yl]oxy-17-[5-[(2R,4S,6S)-4-aminooxy-6-[[(2R,4S,6S)-6-(aminooxymethyl)-4-nitrosooxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-methyl-6-nitrosoheptan-2-yl]-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one?
3-[(2R,4S,6S)-4-amino-6-(nitrosomethyl)oxan-2-yl]oxy-17-[5-[(2R,4S,6S)-4-aminooxy-6-[[(2R,4S,6S)-6-(aminooxymethyl)-4-nitrosooxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-methyl-6-nitrosoheptan-2-yl]-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one has a molecular weight of 933.20 g/mol, XLogP of 7.41, 19 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,4S,6S)-4-amino-6-(nitrosomethyl)oxan-2-yl]oxy-17-[5-[(2R,4S,6S)-4-aminooxy-6-[[(2R,4S,6S)-6-(aminooxymethyl)-4-nitrosooxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-methyl-6-nitrosoheptan-2-yl]-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one is sourced from PubChem (CID 118146519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).