(2R,4R,5S,6R,7S)-6-hydroxy-4-(hydroxymethyl)-5-methoxy-24-nitro-3-oxa-1,8,18-triazaoctacyclo[13.12.2.02,7.08,29.09,14.016,20.021,28.022,27]nonacosa-9,11,13,15,20,22(27),23,25,28-nonaene-17,19-dione

C27H20N4O8 — CID 11016859

IUPAC(2R,4R,5S,6R,7S)-6-hydroxy-4-(hydroxymethyl)-5-methoxy-24-nitro-3-oxa-1,8,18-triazaoctacyclo[13.12.2.02,7.08,29.09,14.016,20.021,28.022,27]nonacosa-9,11,13,15,20,22(27),23,25,28-nonaene-17,19-dione
SMILESCO[C@H]1[C@H](O)[C@H]2[C@@H](O[C@@H]1CO)n1c3ccc([N+](=O)[O-])cc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4=O
InChIInChI=1S/C27H20N4O8/c1-38-24-15(9-32)39-27-22(23(24)33)29-13-5-3-2-4-11(13)16-18-19(26(35)28-25(18)34)17-12-8-10(31(36)37)6-7-14(12)30(27)21(17)20(16)29/h2-8,15,22-24,27,32-33H,9H2,1H3,(H,28,34,35)/t15-,22+,23-,24-,27-/m1/s1
InChIKeyLTVFJQRLTQTTKP-SFSUPHRBSA-N
MW528.48 g/mol
LogP2.51
Rot. Bonds3

About (2R,4R,5S,6R,7S)-6-hydroxy-4-(hydroxymethyl)-5-methoxy-24-nitro-3-oxa-1,8,18-triazaoctacyclo[13.12.2.02,7.08,29.09,14.016,20.021,28.022,27]nonacosa-9,11,13,15,20,22(27),23,25,28-nonaene-17,19-dione

(2R,4R,5S,6R,7S)-6-hydroxy-4-(hydroxymethyl)-5-methoxy-24-nitro-3-oxa-1,8,18-triazaoctacyclo[13.12.2.02,7.08,29.09,14.016,20.021,28.022,27]nonacosa-9,11,13,15,20,22(27),23,25,28-nonaene-17,19-dione (PubChem CID 11016859) has the molecular formula C27H20N4O8 and a molecular weight of 528.48 g/mol. Its IUPAC name is (2R,4R,5S,6R,7S)-6-hydroxy-4-(hydroxymethyl)-5-methoxy-24-nitro-3-oxa-1,8,18-triazaoctacyclo[13.12.2.02,7.08,29.09,14.016,20.021,28.022,27]nonacosa-9,11,13,15,20,22(27),23,25,28-nonaene-17,19-dione.

Molecular Properties

Compound Name(2R,4R,5S,6R,7S)-6-hydroxy-4-(hydroxymethyl)-5-methoxy-24-nitro-3-oxa-1,8,18-triazaoctacyclo[13.12.2.02,7.08,29.09,14.016,20.021,28.022,27]nonacosa-9,11,13,15,20,22(27),23,25,28-nonaene-17,19-dione
PubChem CID11016859
Molecular FormulaC27H20N4O8
Molecular Weight528.48 g/mol
Exact Mass528.13
IUPAC Name(2R,4R,5S,6R,7S)-6-hydroxy-4-(hydroxymethyl)-5-methoxy-24-nitro-3-oxa-1,8,18-triazaoctacyclo[13.12.2.02,7.08,29.09,14.016,20.021,28.022,27]nonacosa-9,11,13,15,20,22(27),23,25,28-nonaene-17,19-dione
SMILESCO[C@H]1[C@H](O)[C@H]2[C@@H](O[C@@H]1CO)n1c3ccc([N+](=O)[O-])cc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4=O
InChIInChI=1S/C27H20N4O8/c1-38-24-15(9-32)39-27-22(23(24)33)29-13-5-3-2-4-11(13)16-18-19(26(35)28-25(18)34)17-12-8-10(31(36)37)6-7-14(12)30(27)21(17)20(16)29/h2-8,15,22-24,27,32-33H,9H2,1H3,(H,28,34,35)/t15-,22+,23-,24-,27-/m1/s1
InChIKeyLTVFJQRLTQTTKP-SFSUPHRBSA-N
XLogP2.51
TPSA158.09 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.48
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2R,4R,5S,6R,7S)-6-hydroxy-4-(hydroxymethyl)-5-methoxy-24-nitro-3-oxa-1,8,18-triazaoctacyclo[13.12.2.02,7.08,29.09,14.016,20.021,28.022,27]nonacosa-9,11,13,15,20,22(27),23,25,28-nonaene-17,19-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4R,5S,6R,7S)-6-hydroxy-4-(hydroxymethyl)-5-methoxy-24-nitro-3-oxa-1,8,18-triazaoctacyclo[13.12.2.02,7.08,29.09,14.016,20.021,28.022,27]nonacosa-9,11,13,15,20,22(27),23,25,28-nonaene-17,19-dione?
The IUPAC name of (2R,4R,5S,6R,7S)-6-hydroxy-4-(hydroxymethyl)-5-methoxy-24-nitro-3-oxa-1,8,18-triazaoctacyclo[13.12.2.02,7.08,29.09,14.016,20.021,28.022,27]nonacosa-9,11,13,15,20,22(27),23,25,28-nonaene-17,19-dione (CID 11016859) is (2R,4R,5S,6R,7S)-6-hydroxy-4-(hydroxymethyl)-5-methoxy-24-nitro-3-oxa-1,8,18-triazaoctacyclo[13.12.2.02,7.08,29.09,14.016,20.021,28.022,27]nonacosa-9,11,13,15,20,22(27),23,25,28-nonaene-17,19-dione.
What is the SMILES notation for (2R,4R,5S,6R,7S)-6-hydroxy-4-(hydroxymethyl)-5-methoxy-24-nitro-3-oxa-1,8,18-triazaoctacyclo[13.12.2.02,7.08,29.09,14.016,20.021,28.022,27]nonacosa-9,11,13,15,20,22(27),23,25,28-nonaene-17,19-dione?
The canonical SMILES for (2R,4R,5S,6R,7S)-6-hydroxy-4-(hydroxymethyl)-5-methoxy-24-nitro-3-oxa-1,8,18-triazaoctacyclo[13.12.2.02,7.08,29.09,14.016,20.021,28.022,27]nonacosa-9,11,13,15,20,22(27),23,25,28-nonaene-17,19-dione is CO[C@H]1[C@H](O)[C@H]2[C@@H](O[C@@H]1CO)n1c3ccc([N+](=O)[O-])cc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4=O.
What is the InChIKey of (2R,4R,5S,6R,7S)-6-hydroxy-4-(hydroxymethyl)-5-methoxy-24-nitro-3-oxa-1,8,18-triazaoctacyclo[13.12.2.02,7.08,29.09,14.016,20.021,28.022,27]nonacosa-9,11,13,15,20,22(27),23,25,28-nonaene-17,19-dione?
The InChIKey is LTVFJQRLTQTTKP-SFSUPHRBSA-N. The full InChI is InChI=1S/C27H20N4O8/c1-38-24-15(9-32)39-27-22(23(24)33)29-13-5-3-2-4-11(13)16-18-19(26(35)28-25(18)34)17-12-8-10(31(36)37)6-7-14(12)30(27)21(17)20(16)29/h2-8,15,22-24,27,32-33H,9H2,1H3,(H,28,34,35)/t15-,22+,23-,24-,27-/m1/s1.
What are the key properties of (2R,4R,5S,6R,7S)-6-hydroxy-4-(hydroxymethyl)-5-methoxy-24-nitro-3-oxa-1,8,18-triazaoctacyclo[13.12.2.02,7.08,29.09,14.016,20.021,28.022,27]nonacosa-9,11,13,15,20,22(27),23,25,28-nonaene-17,19-dione?
(2R,4R,5S,6R,7S)-6-hydroxy-4-(hydroxymethyl)-5-methoxy-24-nitro-3-oxa-1,8,18-triazaoctacyclo[13.12.2.02,7.08,29.09,14.016,20.021,28.022,27]nonacosa-9,11,13,15,20,22(27),23,25,28-nonaene-17,19-dione has a molecular weight of 528.48 g/mol, XLogP of 2.51, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5S,6R,7S)-6-hydroxy-4-(hydroxymethyl)-5-methoxy-24-nitro-3-oxa-1,8,18-triazaoctacyclo[13.12.2.02,7.08,29.09,14.016,20.021,28.022,27]nonacosa-9,11,13,15,20,22(27),23,25,28-nonaene-17,19-dione is sourced from PubChem (CID 11016859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).