O-[(3S)-17-[6-aminooxy-5-[(2S,4S,6S)-6-[[(2R,4S,6S)-6-(aminooxymethyl)-4-nitrosooxan-2-yl]oxymethyl]-4-nitrosooxan-2-yl]oxy-6-methylheptan-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]hydroxylamine

C42H73N5O9 — CID 118146517

IUPACO-[(3S)-17-[6-aminooxy-5-[(2S,4S,6S)-6-[[(2R,4S,6S)-6-(aminooxymethyl)-4-nitrosooxan-2-yl]oxymethyl]-4-nitrosooxan-2-yl]oxy-6-methylheptan-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]hydroxylamine
SMILESCC(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)ON)C1CCC2(C)C3CC=C4C(CC[C@H](ON)C4(C)C)C3(C)CCC12C
InChIInChI=1S/C42H73N5O9/c1-25(30-15-16-42(8)33-12-10-31-32(11-14-34(55-44)38(31,2)3)40(33,6)17-18-41(30,42)7)9-13-35(39(4,5)56-45)54-37-22-27(47-49)19-28(53-37)23-50-36-21-26(46-48)20-29(52-36)24-51-43/h10,25-30,32-37H,9,11-24,43-45H2,1-8H3/t25?,26-,27-,28-,29-,30?,32?,33?,34-,35?,36+,37-,40?,41?,42?/m0/s1
InChIKeyATUSMDNDUBMBCH-RMTGDBTFSA-N
MW792.07 g/mol
LogP7.51
Rot. Bonds16

About O-[(3S)-17-[6-aminooxy-5-[(2S,4S,6S)-6-[[(2R,4S,6S)-6-(aminooxymethyl)-4-nitrosooxan-2-yl]oxymethyl]-4-nitrosooxan-2-yl]oxy-6-methylheptan-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]hydroxylamine

O-[(3S)-17-[6-aminooxy-5-[(2S,4S,6S)-6-[[(2R,4S,6S)-6-(aminooxymethyl)-4-nitrosooxan-2-yl]oxymethyl]-4-nitrosooxan-2-yl]oxy-6-methylheptan-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]hydroxylamine (PubChem CID 118146517) has the molecular formula C42H73N5O9 and a molecular weight of 792.07 g/mol. Its IUPAC name is O-[(3S)-17-[6-aminooxy-5-[(2S,4S,6S)-6-[[(2R,4S,6S)-6-(aminooxymethyl)-4-nitrosooxan-2-yl]oxymethyl]-4-nitrosooxan-2-yl]oxy-6-methylheptan-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]hydroxylamine.

Molecular Properties

Compound NameO-[(3S)-17-[6-aminooxy-5-[(2S,4S,6S)-6-[[(2R,4S,6S)-6-(aminooxymethyl)-4-nitrosooxan-2-yl]oxymethyl]-4-nitrosooxan-2-yl]oxy-6-methylheptan-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]hydroxylamine
PubChem CID118146517
Molecular FormulaC42H73N5O9
Molecular Weight792.07 g/mol
Exact Mass791.54
IUPAC NameO-[(3S)-17-[6-aminooxy-5-[(2S,4S,6S)-6-[[(2R,4S,6S)-6-(aminooxymethyl)-4-nitrosooxan-2-yl]oxymethyl]-4-nitrosooxan-2-yl]oxy-6-methylheptan-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]hydroxylamine
SMILESCC(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)ON)C1CCC2(C)C3CC=C4C(CC[C@H](ON)C4(C)C)C3(C)CCC12C
InChIInChI=1S/C42H73N5O9/c1-25(30-15-16-42(8)33-12-10-31-32(11-14-34(55-44)38(31,2)3)40(33,6)17-18-41(30,42)7)9-13-35(39(4,5)56-45)54-37-22-27(47-49)19-28(53-37)23-50-36-21-26(46-48)20-29(52-36)24-51-43/h10,25-30,32-37H,9,11-24,43-45H2,1-8H3/t25?,26-,27-,28-,29-,30?,32?,33?,34-,35?,36+,37-,40?,41?,42?/m0/s1
InChIKeyATUSMDNDUBMBCH-RMTGDBTFSA-N
XLogP7.51
TPSA201.53 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500792.07
LogP ≤ 57.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze O-[(3S)-17-[6-aminooxy-5-[(2S,4S,6S)-6-[[(2R,4S,6S)-6-(aminooxymethyl)-4-nitrosooxan-2-yl]oxymethyl]-4-nitrosooxan-2-yl]oxy-6-methylheptan-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]hydroxylamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of O-[(3S)-17-[6-aminooxy-5-[(2S,4S,6S)-6-[[(2R,4S,6S)-6-(aminooxymethyl)-4-nitrosooxan-2-yl]oxymethyl]-4-nitrosooxan-2-yl]oxy-6-methylheptan-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]hydroxylamine?
The IUPAC name of O-[(3S)-17-[6-aminooxy-5-[(2S,4S,6S)-6-[[(2R,4S,6S)-6-(aminooxymethyl)-4-nitrosooxan-2-yl]oxymethyl]-4-nitrosooxan-2-yl]oxy-6-methylheptan-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]hydroxylamine (CID 118146517) is O-[(3S)-17-[6-aminooxy-5-[(2S,4S,6S)-6-[[(2R,4S,6S)-6-(aminooxymethyl)-4-nitrosooxan-2-yl]oxymethyl]-4-nitrosooxan-2-yl]oxy-6-methylheptan-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]hydroxylamine.
What is the SMILES notation for O-[(3S)-17-[6-aminooxy-5-[(2S,4S,6S)-6-[[(2R,4S,6S)-6-(aminooxymethyl)-4-nitrosooxan-2-yl]oxymethyl]-4-nitrosooxan-2-yl]oxy-6-methylheptan-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]hydroxylamine?
The canonical SMILES for O-[(3S)-17-[6-aminooxy-5-[(2S,4S,6S)-6-[[(2R,4S,6S)-6-(aminooxymethyl)-4-nitrosooxan-2-yl]oxymethyl]-4-nitrosooxan-2-yl]oxy-6-methylheptan-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]hydroxylamine 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)ON)C1CCC2(C)C3CC=C4C(CC[C@H](ON)C4(C)C)C3(C)CCC12C.
What is the InChIKey of O-[(3S)-17-[6-aminooxy-5-[(2S,4S,6S)-6-[[(2R,4S,6S)-6-(aminooxymethyl)-4-nitrosooxan-2-yl]oxymethyl]-4-nitrosooxan-2-yl]oxy-6-methylheptan-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]hydroxylamine?
The InChIKey is ATUSMDNDUBMBCH-RMTGDBTFSA-N. The full InChI is InChI=1S/C42H73N5O9/c1-25(30-15-16-42(8)33-12-10-31-32(11-14-34(55-44)38(31,2)3)40(33,6)17-18-41(30,42)7)9-13-35(39(4,5)56-45)54-37-22-27(47-49)19-28(53-37)23-50-36-21-26(46-48)20-29(52-36)24-51-43/h10,25-30,32-37H,9,11-24,43-45H2,1-8H3/t25?,26-,27-,28-,29-,30?,32?,33?,34-,35?,36+,37-,40?,41?,42?/m0/s1.
What are the key properties of O-[(3S)-17-[6-aminooxy-5-[(2S,4S,6S)-6-[[(2R,4S,6S)-6-(aminooxymethyl)-4-nitrosooxan-2-yl]oxymethyl]-4-nitrosooxan-2-yl]oxy-6-methylheptan-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]hydroxylamine?
O-[(3S)-17-[6-aminooxy-5-[(2S,4S,6S)-6-[[(2R,4S,6S)-6-(aminooxymethyl)-4-nitrosooxan-2-yl]oxymethyl]-4-nitrosooxan-2-yl]oxy-6-methylheptan-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]hydroxylamine has a molecular weight of 792.07 g/mol, XLogP of 7.51, 16 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(3S)-17-[6-aminooxy-5-[(2S,4S,6S)-6-[[(2R,4S,6S)-6-(aminooxymethyl)-4-nitrosooxan-2-yl]oxymethyl]-4-nitrosooxan-2-yl]oxy-6-methylheptan-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]hydroxylamine is sourced from PubChem (CID 118146517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).