(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;[(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] hydrogen sulfate;(1R,15S,17S)-17-ethyl-7-sulfooxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-sulfonic acid;sulfamic acid;sulfurochloridic acid

C57H76ClN7O18S5 — CID 158157078

About (1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;[(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] hydrogen sulfate;(1R,15S,17S)-17-ethyl-7-sulfooxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-sulfonic acid;sulfamic acid;sulfurochloridic acid

(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;[(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] hydrogen sulfate;(1R,15S,17S)-17-ethyl-7-sulfooxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-sulfonic acid;sulfamic acid;sulfurochloridic acid (PubChem CID 158157078) has the molecular formula C57H76ClN7O18S5 and a molecular weight of 1343.05 g/mol. Its IUPAC name is (1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;[(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] hydrogen sulfate;(1R,15S,17S)-17-ethyl-7-sulfooxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-sulfonic acid;sulfamic acid;sulfurochloridic acid.

Molecular Properties

• Compound Name: (1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;[(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] hydrogen sulfate;(1R,15S,17S)-17-ethyl-7-sulfooxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-sulfonic acid;sulfamic acid;sulfurochloridic acid
• PubChem CID: 158157078
• Molecular Formula: C57H76ClN7O18S5
• Molecular Weight: 1343.05 g/mol
• Exact Mass: 1341.35
• IUPAC Name: (1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;[(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] hydrogen sulfate;(1R,15S,17S)-17-ethyl-7-sulfooxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-sulfonic acid;sulfamic acid;sulfurochloridic acid
• SMILES: CC[C@H]1C[C@H]2C[C@H]3c4[nH]c5ccc(O)cc5c4CCN(C2)C13.CC[C@H]1C[C@H]2C[C@H]3c4[nH]c5ccc(OS(=O)(=O)O)cc5c4CCN(C2)C13.CC[C@H]1C[C@H]2C[C@H]3c4c(c5cc(OS(=O)(=O)O)ccc5n4S(=O)(=O)O)CCN(C2)C13.NS(=O)(=O)O.O=S(=O)(O)Cl
• InChI: InChI=1S/C19H24N2O7S2.C19H24N2O4S.C19H24N2O.ClHO3S.H3NO3S/c1-2-12-7-11-8-16-18(12)20(10-11)6-5-14-15-9-13(28-30(25,26)27)3-4-17(15)21(19(14)16)29(22,23)24;1-2-12-7-11-8-16-18-14(5-6-21(10-11)19(12)16)15-9-13(25-26(22,23)24)3-4-17(15)20-18;1-2-12-7-11-8-16-18-14(5-6-21(10-11)19(12)16)15-9-13(22)3-4-17(15)20-18;2*1-5(2,3)4/h3-4,9,11-12,16,18H,2,5-8,10H2,1H3,(H,22,23,24)(H,25,26,27);3-4,9,11-12,16,19-20H,2,5-8,10H2,1H3,(H,22,23,24);3-4,9,11-12,16,19-20,22H,2,5-8,10H2,1H3;(H,2,3,4);(H3,1,2,3,4)/t11-,12-,16+,18?;2*11-,12-,16-,19?;;/m000../s1
• InChIKey: FVUZGARATZUWCY-QMJSOQFESA-N
• XLogP: 7.75
• TPSA: 382.79 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1343.05
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;[(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] hydrogen sulfate;(1R,15S,17S)-17-ethyl-7-sulfooxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-sulfonic acid;sulfamic acid;sulfurochloridic acid?

The IUPAC name of (1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;[(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] hydrogen sulfate;(1R,15S,17S)-17-ethyl-7-sulfooxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-sulfonic acid;sulfamic acid;sulfurochloridic acid (CID 158157078) is (1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;[(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] hydrogen sulfate;(1R,15S,17S)-17-ethyl-7-sulfooxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-sulfonic acid;sulfamic acid;sulfurochloridic acid.

What is the SMILES notation for (1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;[(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] hydrogen sulfate;(1R,15S,17S)-17-ethyl-7-sulfooxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-sulfonic acid;sulfamic acid;sulfurochloridic acid?

The canonical SMILES for (1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;[(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] hydrogen sulfate;(1R,15S,17S)-17-ethyl-7-sulfooxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-sulfonic acid;sulfamic acid;sulfurochloridic acid is CC[C@H]1C[C@H]2C[C@H]3c4[nH]c5ccc(O)cc5c4CCN(C2)C13.CC[C@H]1C[C@H]2C[C@H]3c4[nH]c5ccc(OS(=O)(=O)O)cc5c4CCN(C2)C13.CC[C@H]1C[C@H]2C[C@H]3c4c(c5cc(OS(=O)(=O)O)ccc5n4S(=O)(=O)O)CCN(C2)C13.NS(=O)(=O)O.O=S(=O)(O)Cl.

What is the InChIKey of (1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;[(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] hydrogen sulfate;(1R,15S,17S)-17-ethyl-7-sulfooxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-sulfonic acid;sulfamic acid;sulfurochloridic acid?

The InChIKey is FVUZGARATZUWCY-QMJSOQFESA-N. The full InChI is InChI=1S/C19H24N2O7S2.C19H24N2O4S.C19H24N2O.ClHO3S.H3NO3S/c1-2-12-7-11-8-16-18(12)20(10-11)6-5-14-15-9-13(28-30(25,26)27)3-4-17(15)21(19(14)16)29(22,23)24;1-2-12-7-11-8-16-18-14(5-6-21(10-11)19(12)16)15-9-13(25-26(22,23)24)3-4-17(15)20-18;1-2-12-7-11-8-16-18-14(5-6-21(10-11)19(12)16)15-9-13(22)3-4-17(15)20-18;2*1-5(2,3)4/h3-4,9,11-12,16,18H,2,5-8,10H2,1H3,(H,22,23,24)(H,25,26,27);3-4,9,11-12,16,19-20H,2,5-8,10H2,1H3,(H,22,23,24);3-4,9,11-12,16,19-20,22H,2,5-8,10H2,1H3;(H,2,3,4);(H3,1,2,3,4)/t11-,12-,16+,18?;2*11-,12-,16-,19?;;/m000../s1.

What are the key properties of (1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;[(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] hydrogen sulfate;(1R,15S,17S)-17-ethyl-7-sulfooxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-sulfonic acid;sulfamic acid;sulfurochloridic acid?

(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;[(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] hydrogen sulfate;(1R,15S,17S)-17-ethyl-7-sulfooxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-sulfonic acid;sulfamic acid;sulfurochloridic acid has a molecular weight of 1343.05 g/mol, XLogP of 7.75, 8 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;[(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] hydrogen sulfate;(1R,15S,17S)-17-ethyl-7-sulfooxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-sulfonic acid;sulfamic acid;sulfurochloridic acid is sourced from PubChem (CID 158157078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).