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

C42H72N4O9 — CID 118146557

IUPAC[(2S,4S,6S)-6-[2-aminooxy-6-[(3S)-3-[(2R,4S,6S)-6-(aminooxymethyl)-4-nitrosooxan-2-yl]oxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-4-nitrosooxan-2-yl]methanol
SMILESCC(CCC(O[C@H]1C[C@@H](N=O)C[C@@H](CO)O1)C(C)(C)ON)C1CCC2(C)C3CC=C4C(CC[C@H](O[C@H]5C[C@@H](N=O)C[C@@H](CON)O5)C4(C)C)C3(C)CCC12C
InChIInChI=1S/C42H72N4O9/c1-25(9-13-35(39(4,5)55-44)54-36-21-26(45-48)19-28(23-47)51-36)30-15-16-42(8)33-12-10-31-32(40(33,6)17-18-41(30,42)7)11-14-34(38(31,2)3)53-37-22-27(46-49)20-29(52-37)24-50-43/h10,25-30,32-37,47H,9,11-24,43-44H2,1-8H3/t25?,26-,27-,28-,29-,30?,32?,33?,34-,35?,36-,37-,40?,41?,42?/m0/s1
InChIKeyPICGHAWOKDDLNU-HIGLHZBKSA-N
MW777.06 g/mol
LogP7.61
Rot. Bonds15

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

[(2S,4S,6S)-6-[2-aminooxy-6-[(3S)-3-[(2R,4S,6S)-6-(aminooxymethyl)-4-nitrosooxan-2-yl]oxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-4-nitrosooxan-2-yl]methanol (PubChem CID 118146557) has the molecular formula C42H72N4O9 and a molecular weight of 777.06 g/mol. Its IUPAC name is [(2S,4S,6S)-6-[2-aminooxy-6-[(3S)-3-[(2R,4S,6S)-6-(aminooxymethyl)-4-nitrosooxan-2-yl]oxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-4-nitrosooxan-2-yl]methanol.

Molecular Properties

Compound Name[(2S,4S,6S)-6-[2-aminooxy-6-[(3S)-3-[(2R,4S,6S)-6-(aminooxymethyl)-4-nitrosooxan-2-yl]oxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-4-nitrosooxan-2-yl]methanol
PubChem CID118146557
Molecular FormulaC42H72N4O9
Molecular Weight777.06 g/mol
Exact Mass776.53
IUPAC Name[(2S,4S,6S)-6-[2-aminooxy-6-[(3S)-3-[(2R,4S,6S)-6-(aminooxymethyl)-4-nitrosooxan-2-yl]oxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-4-nitrosooxan-2-yl]methanol
SMILESCC(CCC(O[C@H]1C[C@@H](N=O)C[C@@H](CO)O1)C(C)(C)ON)C1CCC2(C)C3CC=C4C(CC[C@H](O[C@H]5C[C@@H](N=O)C[C@@H](CON)O5)C4(C)C)C3(C)CCC12C
InChIInChI=1S/C42H72N4O9/c1-25(9-13-35(39(4,5)55-44)54-36-21-26(45-48)19-28(23-47)51-36)30-15-16-42(8)33-12-10-31-32(40(33,6)17-18-41(30,42)7)11-14-34(38(31,2)3)53-37-22-27(46-49)20-29(52-37)24-50-43/h10,25-30,32-37,47H,9,11-24,43-44H2,1-8H3/t25?,26-,27-,28-,29-,30?,32?,33?,34-,35?,36-,37-,40?,41?,42?/m0/s1
InChIKeyPICGHAWOKDDLNU-HIGLHZBKSA-N
XLogP7.61
TPSA186.51 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500777.06
LogP ≤ 57.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S,6S)-6-[2-aminooxy-6-[(3S)-3-[(2R,4S,6S)-6-(aminooxymethyl)-4-nitrosooxan-2-yl]oxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-4-nitrosooxan-2-yl]methanol?
The IUPAC name of [(2S,4S,6S)-6-[2-aminooxy-6-[(3S)-3-[(2R,4S,6S)-6-(aminooxymethyl)-4-nitrosooxan-2-yl]oxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-4-nitrosooxan-2-yl]methanol (CID 118146557) is [(2S,4S,6S)-6-[2-aminooxy-6-[(3S)-3-[(2R,4S,6S)-6-(aminooxymethyl)-4-nitrosooxan-2-yl]oxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-4-nitrosooxan-2-yl]methanol.
What is the SMILES notation for [(2S,4S,6S)-6-[2-aminooxy-6-[(3S)-3-[(2R,4S,6S)-6-(aminooxymethyl)-4-nitrosooxan-2-yl]oxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-4-nitrosooxan-2-yl]methanol?
The canonical SMILES for [(2S,4S,6S)-6-[2-aminooxy-6-[(3S)-3-[(2R,4S,6S)-6-(aminooxymethyl)-4-nitrosooxan-2-yl]oxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-4-nitrosooxan-2-yl]methanol is CC(CCC(O[C@H]1C[C@@H](N=O)C[C@@H](CO)O1)C(C)(C)ON)C1CCC2(C)C3CC=C4C(CC[C@H](O[C@H]5C[C@@H](N=O)C[C@@H](CON)O5)C4(C)C)C3(C)CCC12C.
What is the InChIKey of [(2S,4S,6S)-6-[2-aminooxy-6-[(3S)-3-[(2R,4S,6S)-6-(aminooxymethyl)-4-nitrosooxan-2-yl]oxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-4-nitrosooxan-2-yl]methanol?
The InChIKey is PICGHAWOKDDLNU-HIGLHZBKSA-N. The full InChI is InChI=1S/C42H72N4O9/c1-25(9-13-35(39(4,5)55-44)54-36-21-26(45-48)19-28(23-47)51-36)30-15-16-42(8)33-12-10-31-32(40(33,6)17-18-41(30,42)7)11-14-34(38(31,2)3)53-37-22-27(46-49)20-29(52-37)24-50-43/h10,25-30,32-37,47H,9,11-24,43-44H2,1-8H3/t25?,26-,27-,28-,29-,30?,32?,33?,34-,35?,36-,37-,40?,41?,42?/m0/s1.
What are the key properties of [(2S,4S,6S)-6-[2-aminooxy-6-[(3S)-3-[(2R,4S,6S)-6-(aminooxymethyl)-4-nitrosooxan-2-yl]oxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-4-nitrosooxan-2-yl]methanol?
[(2S,4S,6S)-6-[2-aminooxy-6-[(3S)-3-[(2R,4S,6S)-6-(aminooxymethyl)-4-nitrosooxan-2-yl]oxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-4-nitrosooxan-2-yl]methanol has a molecular weight of 777.06 g/mol, XLogP of 7.61, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,6S)-6-[2-aminooxy-6-[(3S)-3-[(2R,4S,6S)-6-(aminooxymethyl)-4-nitrosooxan-2-yl]oxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-4-nitrosooxan-2-yl]methanol is sourced from PubChem (CID 118146557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).