(1R,9R,10S,13S)-10-aminooxy-17-(cyclopropylmethyl)-1'-ethyl-4-hydroxy-3'-[(4-hydroxycyclohexa-1,3-dien-1-yl)methyl]spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione

C31H40N4O5 — CID 90228480

About (1R,9R,10S,13S)-10-aminooxy-17-(cyclopropylmethyl)-1'-ethyl-4-hydroxy-3'-[(4-hydroxycyclohexa-1,3-dien-1-yl)methyl]spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione

(1R,9R,10S,13S)-10-aminooxy-17-(cyclopropylmethyl)-1'-ethyl-4-hydroxy-3'-[(4-hydroxycyclohexa-1,3-dien-1-yl)methyl]spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione (PubChem CID 90228480) has the molecular formula C31H40N4O5 and a molecular weight of 548.68 g/mol. Its IUPAC name is (1R,9R,10S,13S)-10-aminooxy-17-(cyclopropylmethyl)-1'-ethyl-4-hydroxy-3'-[(4-hydroxycyclohexa-1,3-dien-1-yl)methyl]spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione.

Molecular Properties

• Compound Name: (1R,9R,10S,13S)-10-aminooxy-17-(cyclopropylmethyl)-1'-ethyl-4-hydroxy-3'-[(4-hydroxycyclohexa-1,3-dien-1-yl)methyl]spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione
• PubChem CID: 90228480
• Molecular Formula: C31H40N4O5
• Molecular Weight: 548.68 g/mol
• Exact Mass: 548.30
• IUPAC Name: (1R,9R,10S,13S)-10-aminooxy-17-(cyclopropylmethyl)-1'-ethyl-4-hydroxy-3'-[(4-hydroxycyclohexa-1,3-dien-1-yl)methyl]spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione
• SMILES: CCN1C(=O)N(CC2=CC=C(O)CC2)C(=O)[C@@]12CC[C@@]1(ON)[C@H]3Cc4ccc(O)cc4[C@@]1(CCN3CC1CC1)C2
• InChI: InChI=1S/C31H40N4O5/c1-2-35-28(39)34(18-21-5-8-23(36)9-6-21)27(38)30(35)11-12-31(40-32)26-15-22-7-10-24(37)16-25(22)29(31,19-30)13-14-33(26)17-20-3-4-20/h5,7-8,10,16,20,26,36-37H,2-4,6,9,11-15,17-19,32H2,1H3/t26-,29-,30+,31-/m1/s1
• InChIKey: LWCKKQFZUSSDLZ-ZQSJDURZSA-N
• XLogP: 3.67
• TPSA: 119.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.68
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,9R,10S,13S)-10-aminooxy-17-(cyclopropylmethyl)-1'-ethyl-4-hydroxy-3'-[(4-hydroxycyclohexa-1,3-dien-1-yl)methyl]spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione?

The IUPAC name of (1R,9R,10S,13S)-10-aminooxy-17-(cyclopropylmethyl)-1'-ethyl-4-hydroxy-3'-[(4-hydroxycyclohexa-1,3-dien-1-yl)methyl]spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione (CID 90228480) is (1R,9R,10S,13S)-10-aminooxy-17-(cyclopropylmethyl)-1'-ethyl-4-hydroxy-3'-[(4-hydroxycyclohexa-1,3-dien-1-yl)methyl]spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione.

What is the SMILES notation for (1R,9R,10S,13S)-10-aminooxy-17-(cyclopropylmethyl)-1'-ethyl-4-hydroxy-3'-[(4-hydroxycyclohexa-1,3-dien-1-yl)methyl]spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione?

The canonical SMILES for (1R,9R,10S,13S)-10-aminooxy-17-(cyclopropylmethyl)-1'-ethyl-4-hydroxy-3'-[(4-hydroxycyclohexa-1,3-dien-1-yl)methyl]spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione is CCN1C(=O)N(CC2=CC=C(O)CC2)C(=O)[C@@]12CC[C@@]1(ON)[C@H]3Cc4ccc(O)cc4[C@@]1(CCN3CC1CC1)C2.

What is the InChIKey of (1R,9R,10S,13S)-10-aminooxy-17-(cyclopropylmethyl)-1'-ethyl-4-hydroxy-3'-[(4-hydroxycyclohexa-1,3-dien-1-yl)methyl]spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione?

The InChIKey is LWCKKQFZUSSDLZ-ZQSJDURZSA-N. The full InChI is InChI=1S/C31H40N4O5/c1-2-35-28(39)34(18-21-5-8-23(36)9-6-21)27(38)30(35)11-12-31(40-32)26-15-22-7-10-24(37)16-25(22)29(31,19-30)13-14-33(26)17-20-3-4-20/h5,7-8,10,16,20,26,36-37H,2-4,6,9,11-15,17-19,32H2,1H3/t26-,29-,30+,31-/m1/s1.

What are the key properties of (1R,9R,10S,13S)-10-aminooxy-17-(cyclopropylmethyl)-1'-ethyl-4-hydroxy-3'-[(4-hydroxycyclohexa-1,3-dien-1-yl)methyl]spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione?

(1R,9R,10S,13S)-10-aminooxy-17-(cyclopropylmethyl)-1'-ethyl-4-hydroxy-3'-[(4-hydroxycyclohexa-1,3-dien-1-yl)methyl]spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione has a molecular weight of 548.68 g/mol, XLogP of 3.67, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9R,10S,13S)-10-aminooxy-17-(cyclopropylmethyl)-1'-ethyl-4-hydroxy-3'-[(4-hydroxycyclohexa-1,3-dien-1-yl)methyl]spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione is sourced from PubChem (CID 90228480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).