4-[[3-[[(2S)-1-[[(2S)-1-[4-[(1S)-1-[[5-[(1S,4R,6R,8S,9S,11S,13R,16E)-16-ethylidene-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-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]-3-hexan-2-ylsulfanyl-4-oxobutanoic acid

C56H76N6O11S — CID 139443519

About 4-[[3-[[(2S)-1-[[(2S)-1-[4-[(1S)-1-[[5-[(1S,4R,6R,8S,9S,11S,13R,16E)-16-ethylidene-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-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]-3-hexan-2-ylsulfanyl-4-oxobutanoic acid

4-[[3-[[(2S)-1-[[(2S)-1-[4-[(1S)-1-[[5-[(1S,4R,6R,8S,9S,11S,13R,16E)-16-ethylidene-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-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]-3-hexan-2-ylsulfanyl-4-oxobutanoic acid (PubChem CID 139443519) has the molecular formula C56H76N6O11S and a molecular weight of 1041.32 g/mol. Its IUPAC name is 4-[[3-[[(2S)-1-[[(2S)-1-[4-[(1S)-1-[[5-[(1S,4R,6R,8S,9S,11S,13R,16E)-16-ethylidene-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-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]-3-hexan-2-ylsulfanyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[3-[[(2S)-1-[[(2S)-1-[4-[(1S)-1-[[5-[(1S,4R,6R,8S,9S,11S,13R,16E)-16-ethylidene-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-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]-3-hexan-2-ylsulfanyl-4-oxobutanoic acid
• PubChem CID: 139443519
• Molecular Formula: C56H76N6O11S
• Molecular Weight: 1041.32 g/mol
• Exact Mass: 1040.53
• IUPAC Name: 4-[[3-[[(2S)-1-[[(2S)-1-[4-[(1S)-1-[[5-[(1S,4R,6R,8S,9S,11S,13R,16E)-16-ethylidene-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-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]-3-hexan-2-ylsulfanyl-4-oxobutanoic acid
• SMILES: C/C=C1\C=C[C@@]2(C)C(=C1)CC[C@@H]1C2C(O)C[C@@]2(C)C1C[C@H]1O[C@@H](c3ccc(N[C@@H](C)c4ccc(NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCNC(=O)C(CC(=O)O)SC(C)CCCC)cc4)nc3)O[C@]12C(=O)CO
• InChI: InChI=1S/C56H76N6O11S/c1-9-11-12-31(3)74-43(27-48(67)68)52(71)57-24-22-47(66)60-33(5)50(69)61-34(6)51(70)62-39-17-13-36(14-18-39)32(4)59-46-20-15-37(29-58-46)53-72-45-26-41-40-19-16-38-25-35(10-2)21-23-54(38,7)49(40)42(64)28-55(41,8)56(45,73-53)44(65)30-63/h10,13-15,17-18,20-21,23,25,29,31-34,40-43,45,49,53,63-64H,9,11-12,16,19,22,24,26-28,30H2,1-8H3,(H,57,71)(H,58,59)(H,60,66)(H,61,69)(H,62,70)(H,67,68)/b35-10+/t31?,32-,33-,34-,40-,41?,42?,43?,45+,49?,53+,54-,55-,56+/m0/s1
• InChIKey: SMRMQILYZXBOJK-FXYHTYODSA-N
• XLogP: 6.84
• TPSA: 254.61 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1041.32
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[(2S)-1-[[(2S)-1-[4-[(1S)-1-[[5-[(1S,4R,6R,8S,9S,11S,13R,16E)-16-ethylidene-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-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]-3-hexan-2-ylsulfanyl-4-oxobutanoic acid?

The IUPAC name of 4-[[3-[[(2S)-1-[[(2S)-1-[4-[(1S)-1-[[5-[(1S,4R,6R,8S,9S,11S,13R,16E)-16-ethylidene-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-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]-3-hexan-2-ylsulfanyl-4-oxobutanoic acid (CID 139443519) is 4-[[3-[[(2S)-1-[[(2S)-1-[4-[(1S)-1-[[5-[(1S,4R,6R,8S,9S,11S,13R,16E)-16-ethylidene-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-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]-3-hexan-2-ylsulfanyl-4-oxobutanoic acid.

What is the SMILES notation for 4-[[3-[[(2S)-1-[[(2S)-1-[4-[(1S)-1-[[5-[(1S,4R,6R,8S,9S,11S,13R,16E)-16-ethylidene-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-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]-3-hexan-2-ylsulfanyl-4-oxobutanoic acid?

The canonical SMILES for 4-[[3-[[(2S)-1-[[(2S)-1-[4-[(1S)-1-[[5-[(1S,4R,6R,8S,9S,11S,13R,16E)-16-ethylidene-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-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]-3-hexan-2-ylsulfanyl-4-oxobutanoic acid is C/C=C1\C=C[C@@]2(C)C(=C1)CC[C@@H]1C2C(O)C[C@@]2(C)C1C[C@H]1O[C@@H](c3ccc(N[C@@H](C)c4ccc(NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCNC(=O)C(CC(=O)O)SC(C)CCCC)cc4)nc3)O[C@]12C(=O)CO.

What is the InChIKey of 4-[[3-[[(2S)-1-[[(2S)-1-[4-[(1S)-1-[[5-[(1S,4R,6R,8S,9S,11S,13R,16E)-16-ethylidene-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-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]-3-hexan-2-ylsulfanyl-4-oxobutanoic acid?

The InChIKey is SMRMQILYZXBOJK-FXYHTYODSA-N. The full InChI is InChI=1S/C56H76N6O11S/c1-9-11-12-31(3)74-43(27-48(67)68)52(71)57-24-22-47(66)60-33(5)50(69)61-34(6)51(70)62-39-17-13-36(14-18-39)32(4)59-46-20-15-37(29-58-46)53-72-45-26-41-40-19-16-38-25-35(10-2)21-23-54(38,7)49(40)42(64)28-55(41,8)56(45,73-53)44(65)30-63/h10,13-15,17-18,20-21,23,25,29,31-34,40-43,45,49,53,63-64H,9,11-12,16,19,22,24,26-28,30H2,1-8H3,(H,57,71)(H,58,59)(H,60,66)(H,61,69)(H,62,70)(H,67,68)/b35-10+/t31?,32-,33-,34-,40-,41?,42?,43?,45+,49?,53+,54-,55-,56+/m0/s1.

What are the key properties of 4-[[3-[[(2S)-1-[[(2S)-1-[4-[(1S)-1-[[5-[(1S,4R,6R,8S,9S,11S,13R,16E)-16-ethylidene-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-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]-3-hexan-2-ylsulfanyl-4-oxobutanoic acid?

4-[[3-[[(2S)-1-[[(2S)-1-[4-[(1S)-1-[[5-[(1S,4R,6R,8S,9S,11S,13R,16E)-16-ethylidene-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-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]-3-hexan-2-ylsulfanyl-4-oxobutanoic acid has a molecular weight of 1041.32 g/mol, XLogP of 6.84, 22 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[[(2S)-1-[[(2S)-1-[4-[(1S)-1-[[5-[(1S,4R,6R,8S,9S,11S,13R,16E)-16-ethylidene-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-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]-3-hexan-2-ylsulfanyl-4-oxobutanoic acid is sourced from PubChem (CID 139443519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).