(2S,3R,6R,8R,31S)-31-methoxy-25-nitro-4,7-dioxa-1,9,19-triazanonacyclo[14.12.2.13,6.02,8.09,30.010,15.017,21.022,29.023,28]hentriaconta-10,12,14,16,21,23(28),24,26,29-nonaene-18,20-dione

C27H18N4O7 — CID 10940169

IUPAC(2S,3R,6R,8R,31S)-31-methoxy-25-nitro-4,7-dioxa-1,9,19-triazanonacyclo[14.12.2.13,6.02,8.09,30.010,15.017,21.022,29.023,28]hentriaconta-10,12,14,16,21,23(28),24,26,29-nonaene-18,20-dione
SMILESCO[C@H]1[C@@H]2OC[C@H]1O[C@@H]1[C@H]2n2c3ccc([N+](=O)[O-])cc3c3c4c(c5c6ccccc6n1c5c32)C(=O)NC4=O
InChIInChI=1S/C27H18N4O7/c1-36-23-15-9-37-24(23)22-27(38-15)30-13-5-3-2-4-11(13)16-18-19(26(33)28-25(18)32)17-12-8-10(31(34)35)6-7-14(12)29(22)20(17)21(16)30/h2-8,15,22-24,27H,9H2,1H3,(H,28,32,33)/t15-,22+,23-,24-,27-/m1/s1
InChIKeyKCUAYFQJXJAZPJ-SFSUPHRBSA-N
MW510.46 g/mol
LogP3.56
Rot. Bonds2

About (2S,3R,6R,8R,31S)-31-methoxy-25-nitro-4,7-dioxa-1,9,19-triazanonacyclo[14.12.2.13,6.02,8.09,30.010,15.017,21.022,29.023,28]hentriaconta-10,12,14,16,21,23(28),24,26,29-nonaene-18,20-dione

(2S,3R,6R,8R,31S)-31-methoxy-25-nitro-4,7-dioxa-1,9,19-triazanonacyclo[14.12.2.13,6.02,8.09,30.010,15.017,21.022,29.023,28]hentriaconta-10,12,14,16,21,23(28),24,26,29-nonaene-18,20-dione (PubChem CID 10940169) has the molecular formula C27H18N4O7 and a molecular weight of 510.46 g/mol. Its IUPAC name is (2S,3R,6R,8R,31S)-31-methoxy-25-nitro-4,7-dioxa-1,9,19-triazanonacyclo[14.12.2.13,6.02,8.09,30.010,15.017,21.022,29.023,28]hentriaconta-10,12,14,16,21,23(28),24,26,29-nonaene-18,20-dione.

Molecular Properties

Compound Name(2S,3R,6R,8R,31S)-31-methoxy-25-nitro-4,7-dioxa-1,9,19-triazanonacyclo[14.12.2.13,6.02,8.09,30.010,15.017,21.022,29.023,28]hentriaconta-10,12,14,16,21,23(28),24,26,29-nonaene-18,20-dione
PubChem CID10940169
Molecular FormulaC27H18N4O7
Molecular Weight510.46 g/mol
Exact Mass510.12
IUPAC Name(2S,3R,6R,8R,31S)-31-methoxy-25-nitro-4,7-dioxa-1,9,19-triazanonacyclo[14.12.2.13,6.02,8.09,30.010,15.017,21.022,29.023,28]hentriaconta-10,12,14,16,21,23(28),24,26,29-nonaene-18,20-dione
SMILESCO[C@H]1[C@@H]2OC[C@H]1O[C@@H]1[C@H]2n2c3ccc([N+](=O)[O-])cc3c3c4c(c5c6ccccc6n1c5c32)C(=O)NC4=O
InChIInChI=1S/C27H18N4O7/c1-36-23-15-9-37-24(23)22-27(38-15)30-13-5-3-2-4-11(13)16-18-19(26(33)28-25(18)32)17-12-8-10(31(34)35)6-7-14(12)29(22)20(17)21(16)30/h2-8,15,22-24,27H,9H2,1H3,(H,28,32,33)/t15-,22+,23-,24-,27-/m1/s1
InChIKeyKCUAYFQJXJAZPJ-SFSUPHRBSA-N
XLogP3.56
TPSA126.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.46
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 (2S,3R,6R,8R,31S)-31-methoxy-25-nitro-4,7-dioxa-1,9,19-triazanonacyclo[14.12.2.13,6.02,8.09,30.010,15.017,21.022,29.023,28]hentriaconta-10,12,14,16,21,23(28),24,26,29-nonaene-18,20-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3R,6R,8R,31S)-31-methoxy-25-nitro-4,7-dioxa-1,9,19-triazanonacyclo[14.12.2.13,6.02,8.09,30.010,15.017,21.022,29.023,28]hentriaconta-10,12,14,16,21,23(28),24,26,29-nonaene-18,20-dione?
The IUPAC name of (2S,3R,6R,8R,31S)-31-methoxy-25-nitro-4,7-dioxa-1,9,19-triazanonacyclo[14.12.2.13,6.02,8.09,30.010,15.017,21.022,29.023,28]hentriaconta-10,12,14,16,21,23(28),24,26,29-nonaene-18,20-dione (CID 10940169) is (2S,3R,6R,8R,31S)-31-methoxy-25-nitro-4,7-dioxa-1,9,19-triazanonacyclo[14.12.2.13,6.02,8.09,30.010,15.017,21.022,29.023,28]hentriaconta-10,12,14,16,21,23(28),24,26,29-nonaene-18,20-dione.
What is the SMILES notation for (2S,3R,6R,8R,31S)-31-methoxy-25-nitro-4,7-dioxa-1,9,19-triazanonacyclo[14.12.2.13,6.02,8.09,30.010,15.017,21.022,29.023,28]hentriaconta-10,12,14,16,21,23(28),24,26,29-nonaene-18,20-dione?
The canonical SMILES for (2S,3R,6R,8R,31S)-31-methoxy-25-nitro-4,7-dioxa-1,9,19-triazanonacyclo[14.12.2.13,6.02,8.09,30.010,15.017,21.022,29.023,28]hentriaconta-10,12,14,16,21,23(28),24,26,29-nonaene-18,20-dione is CO[C@H]1[C@@H]2OC[C@H]1O[C@@H]1[C@H]2n2c3ccc([N+](=O)[O-])cc3c3c4c(c5c6ccccc6n1c5c32)C(=O)NC4=O.
What is the InChIKey of (2S,3R,6R,8R,31S)-31-methoxy-25-nitro-4,7-dioxa-1,9,19-triazanonacyclo[14.12.2.13,6.02,8.09,30.010,15.017,21.022,29.023,28]hentriaconta-10,12,14,16,21,23(28),24,26,29-nonaene-18,20-dione?
The InChIKey is KCUAYFQJXJAZPJ-SFSUPHRBSA-N. The full InChI is InChI=1S/C27H18N4O7/c1-36-23-15-9-37-24(23)22-27(38-15)30-13-5-3-2-4-11(13)16-18-19(26(33)28-25(18)32)17-12-8-10(31(34)35)6-7-14(12)29(22)20(17)21(16)30/h2-8,15,22-24,27H,9H2,1H3,(H,28,32,33)/t15-,22+,23-,24-,27-/m1/s1.
What are the key properties of (2S,3R,6R,8R,31S)-31-methoxy-25-nitro-4,7-dioxa-1,9,19-triazanonacyclo[14.12.2.13,6.02,8.09,30.010,15.017,21.022,29.023,28]hentriaconta-10,12,14,16,21,23(28),24,26,29-nonaene-18,20-dione?
(2S,3R,6R,8R,31S)-31-methoxy-25-nitro-4,7-dioxa-1,9,19-triazanonacyclo[14.12.2.13,6.02,8.09,30.010,15.017,21.022,29.023,28]hentriaconta-10,12,14,16,21,23(28),24,26,29-nonaene-18,20-dione has a molecular weight of 510.46 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,6R,8R,31S)-31-methoxy-25-nitro-4,7-dioxa-1,9,19-triazanonacyclo[14.12.2.13,6.02,8.09,30.010,15.017,21.022,29.023,28]hentriaconta-10,12,14,16,21,23(28),24,26,29-nonaene-18,20-dione is sourced from PubChem (CID 10940169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).