(1R,3S,4S,11S)-4-amino-11,14-dihydroxy-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione

C26H22N2O6 — CID 126660596

IUPAC(1R,3S,4S,11S)-4-amino-11,14-dihydroxy-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione
SMILESN[C@@H]1c2onc(OCc3ccccc3)c2C(=O)[C@@]2(O)C(=O)C3=C(O)c4ccccc4C[C@H]3C[C@@H]12
InChIInChI=1S/C26H22N2O6/c27-20-17-11-15-10-14-8-4-5-9-16(14)21(29)18(15)23(30)26(17,32)24(31)19-22(20)34-28-25(19)33-12-13-6-2-1-3-7-13/h1-9,15,17,20,29,32H,10-12,27H2/t15-,17-,20-,26-/m0/s1
InChIKeyLOOSKBULUNBADA-BYZXSBJISA-N
MW458.47 g/mol
LogP2.91
Rot. Bonds3

About (1R,3S,4S,11S)-4-amino-11,14-dihydroxy-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione

(1R,3S,4S,11S)-4-amino-11,14-dihydroxy-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione (PubChem CID 126660596) has the molecular formula C26H22N2O6 and a molecular weight of 458.47 g/mol. Its IUPAC name is (1R,3S,4S,11S)-4-amino-11,14-dihydroxy-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione.

Molecular Properties

Compound Name(1R,3S,4S,11S)-4-amino-11,14-dihydroxy-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione
PubChem CID126660596
Molecular FormulaC26H22N2O6
Molecular Weight458.47 g/mol
Exact Mass458.15
IUPAC Name(1R,3S,4S,11S)-4-amino-11,14-dihydroxy-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione
SMILESN[C@@H]1c2onc(OCc3ccccc3)c2C(=O)[C@@]2(O)C(=O)C3=C(O)c4ccccc4C[C@H]3C[C@@H]12
InChIInChI=1S/C26H22N2O6/c27-20-17-11-15-10-14-8-4-5-9-16(14)21(29)18(15)23(30)26(17,32)24(31)19-22(20)34-28-25(19)33-12-13-6-2-1-3-7-13/h1-9,15,17,20,29,32H,10-12,27H2/t15-,17-,20-,26-/m0/s1
InChIKeyLOOSKBULUNBADA-BYZXSBJISA-N
XLogP2.91
TPSA135.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1R,3S,4S,11S)-4-amino-11,14-dihydroxy-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S,11S)-4-amino-11,14-dihydroxy-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione?
The IUPAC name of (1R,3S,4S,11S)-4-amino-11,14-dihydroxy-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione (CID 126660596) is (1R,3S,4S,11S)-4-amino-11,14-dihydroxy-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione.
What is the SMILES notation for (1R,3S,4S,11S)-4-amino-11,14-dihydroxy-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione?
The canonical SMILES for (1R,3S,4S,11S)-4-amino-11,14-dihydroxy-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione is N[C@@H]1c2onc(OCc3ccccc3)c2C(=O)[C@@]2(O)C(=O)C3=C(O)c4ccccc4C[C@H]3C[C@@H]12.
What is the InChIKey of (1R,3S,4S,11S)-4-amino-11,14-dihydroxy-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione?
The InChIKey is LOOSKBULUNBADA-BYZXSBJISA-N. The full InChI is InChI=1S/C26H22N2O6/c27-20-17-11-15-10-14-8-4-5-9-16(14)21(29)18(15)23(30)26(17,32)24(31)19-22(20)34-28-25(19)33-12-13-6-2-1-3-7-13/h1-9,15,17,20,29,32H,10-12,27H2/t15-,17-,20-,26-/m0/s1.
What are the key properties of (1R,3S,4S,11S)-4-amino-11,14-dihydroxy-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione?
(1R,3S,4S,11S)-4-amino-11,14-dihydroxy-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione has a molecular weight of 458.47 g/mol, XLogP of 2.91, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S,11S)-4-amino-11,14-dihydroxy-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione is sourced from PubChem (CID 126660596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).