3-hexan-2-ylsulfanyl-4-[[3-[[(2S)-1-[[(2S)-1-[4-[(1S)-1-[[5-[(1S,4R,6R,8S,9S,11S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]-2-pyridinyl]amino]ethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid

C54H72N6O12S — CID 139443219

About 3-hexan-2-ylsulfanyl-4-[[3-[[(2S)-1-[[(2S)-1-[4-[(1S)-1-[[5-[(1S,4R,6R,8S,9S,11S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]-2-pyridinyl]amino]ethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid

3-hexan-2-ylsulfanyl-4-[[3-[[(2S)-1-[[(2S)-1-[4-[(1S)-1-[[5-[(1S,4R,6R,8S,9S,11S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]-2-pyridinyl]amino]ethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid (PubChem CID 139443219) has the molecular formula C54H72N6O12S and a molecular weight of 1029.27 g/mol. Its IUPAC name is 3-hexan-2-ylsulfanyl-4-[[3-[[(2S)-1-[[(2S)-1-[4-[(1S)-1-[[5-[(1S,4R,6R,8S,9S,11S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]-2-pyridinyl]amino]ethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-hexan-2-ylsulfanyl-4-[[3-[[(2S)-1-[[(2S)-1-[4-[(1S)-1-[[5-[(1S,4R,6R,8S,9S,11S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]-2-pyridinyl]amino]ethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid
• PubChem CID: 139443219
• Molecular Formula: C54H72N6O12S
• Molecular Weight: 1029.27 g/mol
• Exact Mass: 1028.49
• IUPAC Name: 3-hexan-2-ylsulfanyl-4-[[3-[[(2S)-1-[[(2S)-1-[4-[(1S)-1-[[5-[(1S,4R,6R,8S,9S,11S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]-2-pyridinyl]amino]ethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid
• SMILES: CCCCC(C)SC(CC(=O)O)C(=O)NCCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)Nc1ccc([C@H](C)Nc2ccc([C@@H]3O[C@@H]4CC5[C@@H]6CCC7=CC(=O)C=C[C@]7(C)C6C(O)C[C@]5(C)[C@]4(C(=O)CO)O3)cn2)cc1
• InChI: InChI=1S/C54H72N6O12S/c1-8-9-10-29(2)73-41(25-46(66)67)50(70)55-22-20-45(65)58-31(4)48(68)59-32(5)49(69)60-36-15-11-33(12-16-36)30(3)57-44-18-13-34(27-56-44)51-71-43-24-39-38-17-14-35-23-37(62)19-21-52(35,6)47(38)40(63)26-53(39,7)54(43,72-51)42(64)28-61/h11-13,15-16,18-19,21,23,27,29-32,38-41,43,47,51,61,63H,8-10,14,17,20,22,24-26,28H2,1-7H3,(H,55,70)(H,56,57)(H,58,65)(H,59,68)(H,60,69)(H,66,67)/t29?,30-,31-,32-,38-,39?,40?,41?,43+,47?,51+,52-,53-,54+/m0/s1
• InChIKey: FLFRVPFZWDQPNI-OBKCMMEESA-N
• XLogP: 5.47
• TPSA: 271.68 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1029.27
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 3-hexan-2-ylsulfanyl-4-[[3-[[(2S)-1-[[(2S)-1-[4-[(1S)-1-[[5-[(1S,4R,6R,8S,9S,11S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]-2-pyridinyl]amino]ethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-hexan-2-ylsulfanyl-4-[[3-[[(2S)-1-[[(2S)-1-[4-[(1S)-1-[[5-[(1S,4R,6R,8S,9S,11S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]-2-pyridinyl]amino]ethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid (CID 139443219) is 3-hexan-2-ylsulfanyl-4-[[3-[[(2S)-1-[[(2S)-1-[4-[(1S)-1-[[5-[(1S,4R,6R,8S,9S,11S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]-2-pyridinyl]amino]ethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-hexan-2-ylsulfanyl-4-[[3-[[(2S)-1-[[(2S)-1-[4-[(1S)-1-[[5-[(1S,4R,6R,8S,9S,11S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]-2-pyridinyl]amino]ethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 3-hexan-2-ylsulfanyl-4-[[3-[[(2S)-1-[[(2S)-1-[4-[(1S)-1-[[5-[(1S,4R,6R,8S,9S,11S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]-2-pyridinyl]amino]ethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid is CCCCC(C)SC(CC(=O)O)C(=O)NCCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)Nc1ccc([C@H](C)Nc2ccc([C@@H]3O[C@@H]4CC5[C@@H]6CCC7=CC(=O)C=C[C@]7(C)C6C(O)C[C@]5(C)[C@]4(C(=O)CO)O3)cn2)cc1.

What is the InChIKey of 3-hexan-2-ylsulfanyl-4-[[3-[[(2S)-1-[[(2S)-1-[4-[(1S)-1-[[5-[(1S,4R,6R,8S,9S,11S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]-2-pyridinyl]amino]ethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid?

The InChIKey is FLFRVPFZWDQPNI-OBKCMMEESA-N. The full InChI is InChI=1S/C54H72N6O12S/c1-8-9-10-29(2)73-41(25-46(66)67)50(70)55-22-20-45(65)58-31(4)48(68)59-32(5)49(69)60-36-15-11-33(12-16-36)30(3)57-44-18-13-34(27-56-44)51-71-43-24-39-38-17-14-35-23-37(62)19-21-52(35,6)47(38)40(63)26-53(39,7)54(43,72-51)42(64)28-61/h11-13,15-16,18-19,21,23,27,29-32,38-41,43,47,51,61,63H,8-10,14,17,20,22,24-26,28H2,1-7H3,(H,55,70)(H,56,57)(H,58,65)(H,59,68)(H,60,69)(H,66,67)/t29?,30-,31-,32-,38-,39?,40?,41?,43+,47?,51+,52-,53-,54+/m0/s1.

What are the key properties of 3-hexan-2-ylsulfanyl-4-[[3-[[(2S)-1-[[(2S)-1-[4-[(1S)-1-[[5-[(1S,4R,6R,8S,9S,11S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]-2-pyridinyl]amino]ethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid?

3-hexan-2-ylsulfanyl-4-[[3-[[(2S)-1-[[(2S)-1-[4-[(1S)-1-[[5-[(1S,4R,6R,8S,9S,11S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]-2-pyridinyl]amino]ethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid has a molecular weight of 1029.27 g/mol, XLogP of 5.47, 22 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hexan-2-ylsulfanyl-4-[[3-[[(2S)-1-[[(2S)-1-[4-[(1S)-1-[[5-[(1S,4R,6R,8S,9S,11S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]-2-pyridinyl]amino]ethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 139443219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).