(1S,5R,13R,14S,17S,20R)-20-hydroxy-5-methoxy-13,14,18,18-tetramethyl-10-nitro-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-7,19-dione

C24H30N2O7 — CID 70288007

IUPAC(1S,5R,13R,14S,17S,20R)-20-hydroxy-5-methoxy-13,14,18,18-tetramethyl-10-nitro-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-7,19-dione
SMILESCO[C@H]1NC(=O)c2cc([N+](=O)[O-])c3c(c21)O[C@@]12C[C@@H](O)C(=O)C(C)(C)[C@@H]1CC[C@H](C)[C@@]2(C)C3
InChIInChI=1S/C24H30N2O7/c1-11-6-7-16-22(2,3)19(28)15(27)10-24(16)23(11,4)9-13-14(26(30)31)8-12-17(18(13)33-24)21(32-5)25-20(12)29/h8,11,15-16,21,27H,6-7,9-10H2,1-5H3,(H,25,29)/t11-,15+,16-,21+,23+,24-/m0/s1
InChIKeyUCDDQEBJUXZEJO-MVRDCOBOSA-N
MW458.51 g/mol
LogP3.07
Rot. Bonds2

About (1S,5R,13R,14S,17S,20R)-20-hydroxy-5-methoxy-13,14,18,18-tetramethyl-10-nitro-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-7,19-dione

(1S,5R,13R,14S,17S,20R)-20-hydroxy-5-methoxy-13,14,18,18-tetramethyl-10-nitro-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-7,19-dione (PubChem CID 70288007) has the molecular formula C24H30N2O7 and a molecular weight of 458.51 g/mol. Its IUPAC name is (1S,5R,13R,14S,17S,20R)-20-hydroxy-5-methoxy-13,14,18,18-tetramethyl-10-nitro-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-7,19-dione.

Molecular Properties

Compound Name(1S,5R,13R,14S,17S,20R)-20-hydroxy-5-methoxy-13,14,18,18-tetramethyl-10-nitro-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-7,19-dione
PubChem CID70288007
Molecular FormulaC24H30N2O7
Molecular Weight458.51 g/mol
Exact Mass458.21
IUPAC Name(1S,5R,13R,14S,17S,20R)-20-hydroxy-5-methoxy-13,14,18,18-tetramethyl-10-nitro-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-7,19-dione
SMILESCO[C@H]1NC(=O)c2cc([N+](=O)[O-])c3c(c21)O[C@@]12C[C@@H](O)C(=O)C(C)(C)[C@@H]1CC[C@H](C)[C@@]2(C)C3
InChIInChI=1S/C24H30N2O7/c1-11-6-7-16-22(2,3)19(28)15(27)10-24(16)23(11,4)9-13-14(26(30)31)8-12-17(18(13)33-24)21(32-5)25-20(12)29/h8,11,15-16,21,27H,6-7,9-10H2,1-5H3,(H,25,29)/t11-,15+,16-,21+,23+,24-/m0/s1
InChIKeyUCDDQEBJUXZEJO-MVRDCOBOSA-N
XLogP3.07
TPSA128.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,5R,13R,14S,17S,20R)-20-hydroxy-5-methoxy-13,14,18,18-tetramethyl-10-nitro-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-7,19-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 (1S,5R,13R,14S,17S,20R)-20-hydroxy-5-methoxy-13,14,18,18-tetramethyl-10-nitro-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-7,19-dione?
The IUPAC name of (1S,5R,13R,14S,17S,20R)-20-hydroxy-5-methoxy-13,14,18,18-tetramethyl-10-nitro-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-7,19-dione (CID 70288007) is (1S,5R,13R,14S,17S,20R)-20-hydroxy-5-methoxy-13,14,18,18-tetramethyl-10-nitro-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-7,19-dione.
What is the SMILES notation for (1S,5R,13R,14S,17S,20R)-20-hydroxy-5-methoxy-13,14,18,18-tetramethyl-10-nitro-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-7,19-dione?
The canonical SMILES for (1S,5R,13R,14S,17S,20R)-20-hydroxy-5-methoxy-13,14,18,18-tetramethyl-10-nitro-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-7,19-dione is CO[C@H]1NC(=O)c2cc([N+](=O)[O-])c3c(c21)O[C@@]12C[C@@H](O)C(=O)C(C)(C)[C@@H]1CC[C@H](C)[C@@]2(C)C3.
What is the InChIKey of (1S,5R,13R,14S,17S,20R)-20-hydroxy-5-methoxy-13,14,18,18-tetramethyl-10-nitro-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-7,19-dione?
The InChIKey is UCDDQEBJUXZEJO-MVRDCOBOSA-N. The full InChI is InChI=1S/C24H30N2O7/c1-11-6-7-16-22(2,3)19(28)15(27)10-24(16)23(11,4)9-13-14(26(30)31)8-12-17(18(13)33-24)21(32-5)25-20(12)29/h8,11,15-16,21,27H,6-7,9-10H2,1-5H3,(H,25,29)/t11-,15+,16-,21+,23+,24-/m0/s1.
What are the key properties of (1S,5R,13R,14S,17S,20R)-20-hydroxy-5-methoxy-13,14,18,18-tetramethyl-10-nitro-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-7,19-dione?
(1S,5R,13R,14S,17S,20R)-20-hydroxy-5-methoxy-13,14,18,18-tetramethyl-10-nitro-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-7,19-dione has a molecular weight of 458.51 g/mol, XLogP of 3.07, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,13R,14S,17S,20R)-20-hydroxy-5-methoxy-13,14,18,18-tetramethyl-10-nitro-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-7,19-dione is sourced from PubChem (CID 70288007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).