(1S,4S,6R,14R,15R,18S)-15-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-18-[5-(4-thiophen-3-ylphenyl)tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid;(1S,4S,6S,7Z,14R,18S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(5-pyridin-2-yltetrazol-2-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6R,14R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid;sulfane

C94H139F3N22O18S9 — CID 157089471

About (1S,4S,6R,14R,15R,18S)-15-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-18-[5-(4-thiophen-3-ylphenyl)tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid;(1S,4S,6S,7Z,14R,18S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(5-pyridin-2-yltetrazol-2-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6R,14R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid;sulfane

(1S,4S,6R,14R,15R,18S)-15-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-18-[5-(4-thiophen-3-ylphenyl)tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid;(1S,4S,6S,7Z,14R,18S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(5-pyridin-2-yltetrazol-2-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6R,14R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid;sulfane (PubChem CID 157089471) has the molecular formula C94H139F3N22O18S9 and a molecular weight of 2210.88 g/mol. Its IUPAC name is (1S,4S,6R,14R,15R,18S)-15-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-18-[5-(4-thiophen-3-ylphenyl)tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid;(1S,4S,6S,7Z,14R,18S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(5-pyridin-2-yltetrazol-2-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6R,14R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid;sulfane.

Molecular Properties

• Compound Name: (1S,4S,6R,14R,15R,18S)-15-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-18-[5-(4-thiophen-3-ylphenyl)tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid;(1S,4S,6S,7Z,14R,18S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(5-pyridin-2-yltetrazol-2-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6R,14R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid;sulfane
• PubChem CID: 157089471
• Molecular Formula: C94H139F3N22O18S9
• Molecular Weight: 2210.88 g/mol
• Exact Mass: 2208.81
• IUPAC Name: (1S,4S,6R,14R,15R,18S)-15-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-18-[5-(4-thiophen-3-ylphenyl)tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid;(1S,4S,6S,7Z,14R,18S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(5-pyridin-2-yltetrazol-2-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6R,14R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid;sulfane
• SMILES: CC(C)(C)OC(=O)N[C@@H]1CCCCC/C=C\[C@@H]2C[C@]2(C(=O)O)NC(=O)[C@@H]2C[C@H](n3nnc(-c4ccccn4)n3)CN2C1=O.CC(C)(C)OC(=O)N[C@@H]1CCCCCCC[C@@H]2C[C@]2(C(=O)O)NC(=O)[C@@H]2CC(n3nnc(-c4ccc(C(F)(F)F)cc4)n3)CN2C1=O.CC(C)(C)OC(=O)N[C@@H]1CCCCCCC[C@@H]2C[C@]2(C(=O)O)NC(=O)[C@@H]2C[C@H](n3nnc(-c4ccc(-c5ccsc5)cc4)n3)CN2[C@@H]1O.S.S.S.S.S.S.S.S
• InChI: InChI=1S/C34H45N7O6S.C31H40F3N7O6.C29H38N8O6.8H2S/c1-33(2,3)47-32(46)35-26-10-8-6-4-5-7-9-24-18-34(24,31(44)45)36-29(42)27-17-25(19-40(27)30(26)43)41-38-28(37-39-41)22-13-11-21(12-14-22)23-15-16-48-20-23;1-29(2,3)47-28(46)35-22-10-8-6-4-5-7-9-20-16-30(20,27(44)45)36-25(42)23-15-21(17-40(23)26(22)43)41-38-24(37-39-41)18-11-13-19(14-12-18)31(32,33)34;1-28(2,3)43-27(42)31-21-13-8-6-4-5-7-11-18-16-29(18,26(40)41)32-24(38)22-15-19(17-36(22)25(21)39)37-34-23(33-35-37)20-12-9-10-14-30-20;;;;;;;;/h11-16,20,24-27,30,43H,4-10,17-19H2,1-3H3,(H,35,46)(H,36,42)(H,44,45);11-14,20-23H,4-10,15-17H2,1-3H3,(H,35,46)(H,36,42)(H,44,45);7,9-12,14,18-19,21-22H,4-6,8,13,15-17H2,1-3H3,(H,31,42)(H,32,38)(H,40,41);8*1H2/b;;11-7-;;;;;;;;/t24-,25+,26-,27+,30-,34+;20-,21?,22-,23+,30+;18-,19+,21-,22+,29+;;;;;;;;/m111......../s1
• InChIKey: AEMMQVZFHLKZEQ-WZQLIOMVSA-N
• XLogP: 11.85
• TPSA: 521.97 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 30
• Rotatable Bonds: 13
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2210.88
LogP ≤ 5	11.85
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,4S,6R,14R,15R,18S)-15-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-18-[5-(4-thiophen-3-ylphenyl)tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid;(1S,4S,6S,7Z,14R,18S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(5-pyridin-2-yltetrazol-2-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6R,14R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid;sulfane?

The IUPAC name of (1S,4S,6R,14R,15R,18S)-15-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-18-[5-(4-thiophen-3-ylphenyl)tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid;(1S,4S,6S,7Z,14R,18S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(5-pyridin-2-yltetrazol-2-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6R,14R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid;sulfane (CID 157089471) is (1S,4S,6R,14R,15R,18S)-15-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-18-[5-(4-thiophen-3-ylphenyl)tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid;(1S,4S,6S,7Z,14R,18S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(5-pyridin-2-yltetrazol-2-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6R,14R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid;sulfane.

What is the SMILES notation for (1S,4S,6R,14R,15R,18S)-15-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-18-[5-(4-thiophen-3-ylphenyl)tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid;(1S,4S,6S,7Z,14R,18S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(5-pyridin-2-yltetrazol-2-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6R,14R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid;sulfane?

The canonical SMILES for (1S,4S,6R,14R,15R,18S)-15-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-18-[5-(4-thiophen-3-ylphenyl)tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid;(1S,4S,6S,7Z,14R,18S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(5-pyridin-2-yltetrazol-2-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6R,14R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid;sulfane is CC(C)(C)OC(=O)N[C@@H]1CCCCC/C=C\[C@@H]2C[C@]2(C(=O)O)NC(=O)[C@@H]2C[C@H](n3nnc(-c4ccccn4)n3)CN2C1=O.CC(C)(C)OC(=O)N[C@@H]1CCCCCCC[C@@H]2C[C@]2(C(=O)O)NC(=O)[C@@H]2CC(n3nnc(-c4ccc(C(F)(F)F)cc4)n3)CN2C1=O.CC(C)(C)OC(=O)N[C@@H]1CCCCCCC[C@@H]2C[C@]2(C(=O)O)NC(=O)[C@@H]2C[C@H](n3nnc(-c4ccc(-c5ccsc5)cc4)n3)CN2[C@@H]1O.S.S.S.S.S.S.S.S.

What is the InChIKey of (1S,4S,6R,14R,15R,18S)-15-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-18-[5-(4-thiophen-3-ylphenyl)tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid;(1S,4S,6S,7Z,14R,18S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(5-pyridin-2-yltetrazol-2-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6R,14R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid;sulfane?

The InChIKey is AEMMQVZFHLKZEQ-WZQLIOMVSA-N. The full InChI is InChI=1S/C34H45N7O6S.C31H40F3N7O6.C29H38N8O6.8H2S/c1-33(2,3)47-32(46)35-26-10-8-6-4-5-7-9-24-18-34(24,31(44)45)36-29(42)27-17-25(19-40(27)30(26)43)41-38-28(37-39-41)22-13-11-21(12-14-22)23-15-16-48-20-23;1-29(2,3)47-28(46)35-22-10-8-6-4-5-7-9-20-16-30(20,27(44)45)36-25(42)23-15-21(17-40(23)26(22)43)41-38-24(37-39-41)18-11-13-19(14-12-18)31(32,33)34;1-28(2,3)43-27(42)31-21-13-8-6-4-5-7-11-18-16-29(18,26(40)41)32-24(38)22-15-19(17-36(22)25(21)39)37-34-23(33-35-37)20-12-9-10-14-30-20;;;;;;;;/h11-16,20,24-27,30,43H,4-10,17-19H2,1-3H3,(H,35,46)(H,36,42)(H,44,45);11-14,20-23H,4-10,15-17H2,1-3H3,(H,35,46)(H,36,42)(H,44,45);7,9-12,14,18-19,21-22H,4-6,8,13,15-17H2,1-3H3,(H,31,42)(H,32,38)(H,40,41);8*1H2/b;;11-7-;;;;;;;;/t24-,25+,26-,27+,30-,34+;20-,21?,22-,23+,30+;18-,19+,21-,22+,29+;;;;;;;;/m111......../s1.

What are the key properties of (1S,4S,6R,14R,15R,18S)-15-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-18-[5-(4-thiophen-3-ylphenyl)tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid;(1S,4S,6S,7Z,14R,18S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(5-pyridin-2-yltetrazol-2-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6R,14R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid;sulfane?

(1S,4S,6R,14R,15R,18S)-15-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-18-[5-(4-thiophen-3-ylphenyl)tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid;(1S,4S,6S,7Z,14R,18S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(5-pyridin-2-yltetrazol-2-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6R,14R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid;sulfane has a molecular weight of 2210.88 g/mol, XLogP of 11.85, 13 rotatable bonds, 10 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4S,6R,14R,15R,18S)-15-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-18-[5-(4-thiophen-3-ylphenyl)tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid;(1S,4S,6S,7Z,14R,18S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(5-pyridin-2-yltetrazol-2-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6R,14R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid;sulfane is sourced from PubChem (CID 157089471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).