O-[(3S)-17-[5-[(2R,4S,6S)-4-amino-6-[[(2R,4S,6S)-4-aminooxy-6-(nitrosomethyl)oxan-2-yl]oxymethyl]oxan-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]hydroxylamine

C42H73N5O8 — CID 118146542

IUPACO-[(3S)-17-[5-[(2R,4S,6S)-4-amino-6-[[(2R,4S,6S)-4-aminooxy-6-(nitrosomethyl)oxan-2-yl]oxymethyl]oxan-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]hydroxylamine
SMILESCC(CCC(O[C@H]1C[C@@H](N)C[C@@H](CO[C@H]2C[C@@H](ON)C[C@@H](CN=O)O2)O1)C(C)(C)N=O)C1CCC2(C)C3CC=C4C(CC[C@H](ON)C4(C)C)C3(C)CCC12C
InChIInChI=1S/C42H73N5O8/c1-25(30-15-16-42(8)33-12-10-31-32(11-14-34(55-45)38(31,2)3)40(33,6)17-18-41(30,42)7)9-13-35(39(4,5)47-49)53-37-20-26(43)19-29(52-37)24-50-36-22-27(54-44)21-28(51-36)23-46-48/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
InChIKeyXJKAANSGYMIIEA-RMTGDBTFSA-N
MW776.07 g/mol
LogP7.58
Rot. Bonds15

About O-[(3S)-17-[5-[(2R,4S,6S)-4-amino-6-[[(2R,4S,6S)-4-aminooxy-6-(nitrosomethyl)oxan-2-yl]oxymethyl]oxan-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]hydroxylamine

O-[(3S)-17-[5-[(2R,4S,6S)-4-amino-6-[[(2R,4S,6S)-4-aminooxy-6-(nitrosomethyl)oxan-2-yl]oxymethyl]oxan-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]hydroxylamine (PubChem CID 118146542) has the molecular formula C42H73N5O8 and a molecular weight of 776.07 g/mol. Its IUPAC name is O-[(3S)-17-[5-[(2R,4S,6S)-4-amino-6-[[(2R,4S,6S)-4-aminooxy-6-(nitrosomethyl)oxan-2-yl]oxymethyl]oxan-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]hydroxylamine.

Molecular Properties

Compound NameO-[(3S)-17-[5-[(2R,4S,6S)-4-amino-6-[[(2R,4S,6S)-4-aminooxy-6-(nitrosomethyl)oxan-2-yl]oxymethyl]oxan-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]hydroxylamine
PubChem CID118146542
Molecular FormulaC42H73N5O8
Molecular Weight776.07 g/mol
Exact Mass775.55
IUPAC NameO-[(3S)-17-[5-[(2R,4S,6S)-4-amino-6-[[(2R,4S,6S)-4-aminooxy-6-(nitrosomethyl)oxan-2-yl]oxymethyl]oxan-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]hydroxylamine
SMILESCC(CCC(O[C@H]1C[C@@H](N)C[C@@H](CO[C@H]2C[C@@H](ON)C[C@@H](CN=O)O2)O1)C(C)(C)N=O)C1CCC2(C)C3CC=C4C(CC[C@H](ON)C4(C)C)C3(C)CCC12C
InChIInChI=1S/C42H73N5O8/c1-25(30-15-16-42(8)33-12-10-31-32(11-14-34(55-45)38(31,2)3)40(33,6)17-18-41(30,42)7)9-13-35(39(4,5)47-49)53-37-20-26(43)19-29(52-37)24-50-36-22-27(54-44)21-28(51-36)23-46-48/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
InChIKeyXJKAANSGYMIIEA-RMTGDBTFSA-N
XLogP7.58
TPSA192.30 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500776.07
LogP ≤ 57.58
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 O-[(3S)-17-[5-[(2R,4S,6S)-4-amino-6-[[(2R,4S,6S)-4-aminooxy-6-(nitrosomethyl)oxan-2-yl]oxymethyl]oxan-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]hydroxylamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of O-[(3S)-17-[5-[(2R,4S,6S)-4-amino-6-[[(2R,4S,6S)-4-aminooxy-6-(nitrosomethyl)oxan-2-yl]oxymethyl]oxan-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]hydroxylamine?
The IUPAC name of O-[(3S)-17-[5-[(2R,4S,6S)-4-amino-6-[[(2R,4S,6S)-4-aminooxy-6-(nitrosomethyl)oxan-2-yl]oxymethyl]oxan-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]hydroxylamine (CID 118146542) is O-[(3S)-17-[5-[(2R,4S,6S)-4-amino-6-[[(2R,4S,6S)-4-aminooxy-6-(nitrosomethyl)oxan-2-yl]oxymethyl]oxan-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]hydroxylamine.
What is the SMILES notation for O-[(3S)-17-[5-[(2R,4S,6S)-4-amino-6-[[(2R,4S,6S)-4-aminooxy-6-(nitrosomethyl)oxan-2-yl]oxymethyl]oxan-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]hydroxylamine?
The canonical SMILES for O-[(3S)-17-[5-[(2R,4S,6S)-4-amino-6-[[(2R,4S,6S)-4-aminooxy-6-(nitrosomethyl)oxan-2-yl]oxymethyl]oxan-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]hydroxylamine is CC(CCC(O[C@H]1C[C@@H](N)C[C@@H](CO[C@H]2C[C@@H](ON)C[C@@H](CN=O)O2)O1)C(C)(C)N=O)C1CCC2(C)C3CC=C4C(CC[C@H](ON)C4(C)C)C3(C)CCC12C.
What is the InChIKey of O-[(3S)-17-[5-[(2R,4S,6S)-4-amino-6-[[(2R,4S,6S)-4-aminooxy-6-(nitrosomethyl)oxan-2-yl]oxymethyl]oxan-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]hydroxylamine?
The InChIKey is XJKAANSGYMIIEA-RMTGDBTFSA-N. The full InChI is InChI=1S/C42H73N5O8/c1-25(30-15-16-42(8)33-12-10-31-32(11-14-34(55-45)38(31,2)3)40(33,6)17-18-41(30,42)7)9-13-35(39(4,5)47-49)53-37-20-26(43)19-29(52-37)24-50-36-22-27(54-44)21-28(51-36)23-46-48/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-[5-[(2R,4S,6S)-4-amino-6-[[(2R,4S,6S)-4-aminooxy-6-(nitrosomethyl)oxan-2-yl]oxymethyl]oxan-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]hydroxylamine?
O-[(3S)-17-[5-[(2R,4S,6S)-4-amino-6-[[(2R,4S,6S)-4-aminooxy-6-(nitrosomethyl)oxan-2-yl]oxymethyl]oxan-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]hydroxylamine has a molecular weight of 776.07 g/mol, XLogP of 7.58, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(3S)-17-[5-[(2R,4S,6S)-4-amino-6-[[(2R,4S,6S)-4-aminooxy-6-(nitrosomethyl)oxan-2-yl]oxymethyl]oxan-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]hydroxylamine is sourced from PubChem (CID 118146542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).