(9R,13R)-17-[(4R)-4-[(2R,4S,6S)-4-aminooxy-6-[[(2R,4S,6S)-4-aminooxy-6-(nitrosomethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-methyl-5-nitrosohexyl]-4,4,9,13-tetramethyl-2,7,8,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

C40H66N4O9 — CID 118146516

IUPAC(9R,13R)-17-[(4R)-4-[(2R,4S,6S)-4-aminooxy-6-[[(2R,4S,6S)-4-aminooxy-6-(nitrosomethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-methyl-5-nitrosohexyl]-4,4,9,13-tetramethyl-2,7,8,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC1(C)C(=O)CCC2C1=CCC1C3CCC(CCC[C@@H](O[C@H]4C[C@@H](ON)C[C@@H](CO[C@H]5C[C@@H](ON)C[C@@H](CN=O)O5)O4)C(C)(C)N=O)[C@@]3(C)CC[C@@]21C
InChIInChI=1S/C40H66N4O9/c1-37(2)29-12-13-32-31-11-10-24(39(31,5)16-17-40(32,6)30(29)14-15-33(37)45)8-7-9-34(38(3,4)44-47)51-36-21-26(53-42)19-28(50-36)23-48-35-20-25(52-41)18-27(49-35)22-43-46/h12,24-28,30-32,34-36H,7-11,13-23,41-42H2,1-6H3/t24?,25-,26-,27-,28-,30?,31?,32?,34+,35+,36-,39+,40-/m0/s1
InChIKeyPJVNFVVQJSGMCW-IYZBJYQQSA-N
MW746.99 g/mol
LogP7.18
Rot. Bonds15

About (9R,13R)-17-[(4R)-4-[(2R,4S,6S)-4-aminooxy-6-[[(2R,4S,6S)-4-aminooxy-6-(nitrosomethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-methyl-5-nitrosohexyl]-4,4,9,13-tetramethyl-2,7,8,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

(9R,13R)-17-[(4R)-4-[(2R,4S,6S)-4-aminooxy-6-[[(2R,4S,6S)-4-aminooxy-6-(nitrosomethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-methyl-5-nitrosohexyl]-4,4,9,13-tetramethyl-2,7,8,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 118146516) has the molecular formula C40H66N4O9 and a molecular weight of 746.99 g/mol. Its IUPAC name is (9R,13R)-17-[(4R)-4-[(2R,4S,6S)-4-aminooxy-6-[[(2R,4S,6S)-4-aminooxy-6-(nitrosomethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-methyl-5-nitrosohexyl]-4,4,9,13-tetramethyl-2,7,8,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(9R,13R)-17-[(4R)-4-[(2R,4S,6S)-4-aminooxy-6-[[(2R,4S,6S)-4-aminooxy-6-(nitrosomethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-methyl-5-nitrosohexyl]-4,4,9,13-tetramethyl-2,7,8,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID118146516
Molecular FormulaC40H66N4O9
Molecular Weight746.99 g/mol
Exact Mass746.48
IUPAC Name(9R,13R)-17-[(4R)-4-[(2R,4S,6S)-4-aminooxy-6-[[(2R,4S,6S)-4-aminooxy-6-(nitrosomethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-methyl-5-nitrosohexyl]-4,4,9,13-tetramethyl-2,7,8,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC1(C)C(=O)CCC2C1=CCC1C3CCC(CCC[C@@H](O[C@H]4C[C@@H](ON)C[C@@H](CO[C@H]5C[C@@H](ON)C[C@@H](CN=O)O5)O4)C(C)(C)N=O)[C@@]3(C)CC[C@@]21C
InChIInChI=1S/C40H66N4O9/c1-37(2)29-12-13-32-31-11-10-24(39(31,5)16-17-40(32,6)30(29)14-15-33(37)45)8-7-9-34(38(3,4)44-47)51-36-21-26(53-42)19-28(50-36)23-48-35-20-25(52-41)18-27(49-35)22-43-46/h12,24-28,30-32,34-36H,7-11,13-23,41-42H2,1-6H3/t24?,25-,26-,27-,28-,30?,31?,32?,34+,35+,36-,39+,40-/m0/s1
InChIKeyPJVNFVVQJSGMCW-IYZBJYQQSA-N
XLogP7.18
TPSA183.35 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500746.99
LogP ≤ 57.18
H-Bond Donors ≤ 52
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 (9R,13R)-17-[(4R)-4-[(2R,4S,6S)-4-aminooxy-6-[[(2R,4S,6S)-4-aminooxy-6-(nitrosomethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-methyl-5-nitrosohexyl]-4,4,9,13-tetramethyl-2,7,8,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9R,13R)-17-[(4R)-4-[(2R,4S,6S)-4-aminooxy-6-[[(2R,4S,6S)-4-aminooxy-6-(nitrosomethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-methyl-5-nitrosohexyl]-4,4,9,13-tetramethyl-2,7,8,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (9R,13R)-17-[(4R)-4-[(2R,4S,6S)-4-aminooxy-6-[[(2R,4S,6S)-4-aminooxy-6-(nitrosomethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-methyl-5-nitrosohexyl]-4,4,9,13-tetramethyl-2,7,8,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 118146516) is (9R,13R)-17-[(4R)-4-[(2R,4S,6S)-4-aminooxy-6-[[(2R,4S,6S)-4-aminooxy-6-(nitrosomethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-methyl-5-nitrosohexyl]-4,4,9,13-tetramethyl-2,7,8,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (9R,13R)-17-[(4R)-4-[(2R,4S,6S)-4-aminooxy-6-[[(2R,4S,6S)-4-aminooxy-6-(nitrosomethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-methyl-5-nitrosohexyl]-4,4,9,13-tetramethyl-2,7,8,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (9R,13R)-17-[(4R)-4-[(2R,4S,6S)-4-aminooxy-6-[[(2R,4S,6S)-4-aminooxy-6-(nitrosomethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-methyl-5-nitrosohexyl]-4,4,9,13-tetramethyl-2,7,8,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is CC1(C)C(=O)CCC2C1=CCC1C3CCC(CCC[C@@H](O[C@H]4C[C@@H](ON)C[C@@H](CO[C@H]5C[C@@H](ON)C[C@@H](CN=O)O5)O4)C(C)(C)N=O)[C@@]3(C)CC[C@@]21C.
What is the InChIKey of (9R,13R)-17-[(4R)-4-[(2R,4S,6S)-4-aminooxy-6-[[(2R,4S,6S)-4-aminooxy-6-(nitrosomethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-methyl-5-nitrosohexyl]-4,4,9,13-tetramethyl-2,7,8,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is PJVNFVVQJSGMCW-IYZBJYQQSA-N. The full InChI is InChI=1S/C40H66N4O9/c1-37(2)29-12-13-32-31-11-10-24(39(31,5)16-17-40(32,6)30(29)14-15-33(37)45)8-7-9-34(38(3,4)44-47)51-36-21-26(53-42)19-28(50-36)23-48-35-20-25(52-41)18-27(49-35)22-43-46/h12,24-28,30-32,34-36H,7-11,13-23,41-42H2,1-6H3/t24?,25-,26-,27-,28-,30?,31?,32?,34+,35+,36-,39+,40-/m0/s1.
What are the key properties of (9R,13R)-17-[(4R)-4-[(2R,4S,6S)-4-aminooxy-6-[[(2R,4S,6S)-4-aminooxy-6-(nitrosomethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-methyl-5-nitrosohexyl]-4,4,9,13-tetramethyl-2,7,8,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
(9R,13R)-17-[(4R)-4-[(2R,4S,6S)-4-aminooxy-6-[[(2R,4S,6S)-4-aminooxy-6-(nitrosomethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-methyl-5-nitrosohexyl]-4,4,9,13-tetramethyl-2,7,8,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 746.99 g/mol, XLogP of 7.18, 15 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,13R)-17-[(4R)-4-[(2R,4S,6S)-4-aminooxy-6-[[(2R,4S,6S)-4-aminooxy-6-(nitrosomethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-methyl-5-nitrosohexyl]-4,4,9,13-tetramethyl-2,7,8,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 118146516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).