[(1S,2S,3R,4S,9S,10S,15S)-4-acetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-2-[2-[[4-methyl-2-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate

C66H83N5O19 — CID 91010709

About [(1S,2S,3R,4S,9S,10S,15S)-4-acetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-2-[2-[[4-methyl-2-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate

[(1S,2S,3R,4S,9S,10S,15S)-4-acetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-2-[2-[[4-methyl-2-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate (PubChem CID 91010709) has the molecular formula C66H83N5O19 and a molecular weight of 1250.41 g/mol. Its IUPAC name is [(1S,2S,3R,4S,9S,10S,15S)-4-acetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-2-[2-[[4-methyl-2-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,2S,3R,4S,9S,10S,15S)-4-acetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-2-[2-[[4-methyl-2-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate
• PubChem CID: 91010709
• Molecular Formula: C66H83N5O19
• Molecular Weight: 1250.41 g/mol
• Exact Mass: 1249.57
• IUPAC Name: [(1S,2S,3R,4S,9S,10S,15S)-4-acetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-2-[2-[[4-methyl-2-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate
• SMILES: C=C(C)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NCC(=O)O[C@@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@H]3[C@](C)(C(=O)C(=O)C(C1C)C2(C)C)[C@@H](O)CC1OC[C@]13OC(C)=O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1
• InChI: InChI=1S/C66H83N5O19/c1-35(2)28-42(70-58(80)43(29-39-22-16-13-17-23-39)69-47(74)32-67-56(78)36(3)4)57(79)68-33-48(75)87-52(50(40-24-18-14-19-25-40)71-61(83)90-62(7,8)9)60(82)86-44-31-66(84)55(88-59(81)41-26-20-15-21-27-41)53-64(12,54(77)51(76)49(37(44)5)63(66,10)11)45(73)30-46-65(53,34-85-46)89-38(6)72/h13-27,35,37,42-46,49-50,52-53,55,73,84H,3,28-34H2,1-2,4-12H3,(H,67,78)(H,68,79)(H,69,74)(H,70,80)(H,71,83)/t37?,42?,43?,44-,45-,46?,49?,50-,52+,53-,55-,64+,65-,66+/m0/s1
• InChIKey: RNGNIBPVVDIYQF-PKZGXRLISA-N
• XLogP: 4.02
• TPSA: 343.76 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 22
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1250.41
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,9S,10S,15S)-4-acetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-2-[2-[[4-methyl-2-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate?

The IUPAC name of [(1S,2S,3R,4S,9S,10S,15S)-4-acetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-2-[2-[[4-methyl-2-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate (CID 91010709) is [(1S,2S,3R,4S,9S,10S,15S)-4-acetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-2-[2-[[4-methyl-2-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate.

What is the SMILES notation for [(1S,2S,3R,4S,9S,10S,15S)-4-acetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-2-[2-[[4-methyl-2-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate?

The canonical SMILES for [(1S,2S,3R,4S,9S,10S,15S)-4-acetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-2-[2-[[4-methyl-2-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate is C=C(C)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NCC(=O)O[C@@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@H]3[C@](C)(C(=O)C(=O)C(C1C)C2(C)C)[C@@H](O)CC1OC[C@]13OC(C)=O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1.

What is the InChIKey of [(1S,2S,3R,4S,9S,10S,15S)-4-acetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-2-[2-[[4-methyl-2-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate?

The InChIKey is RNGNIBPVVDIYQF-PKZGXRLISA-N. The full InChI is InChI=1S/C66H83N5O19/c1-35(2)28-42(70-58(80)43(29-39-22-16-13-17-23-39)69-47(74)32-67-56(78)36(3)4)57(79)68-33-48(75)87-52(50(40-24-18-14-19-25-40)71-61(83)90-62(7,8)9)60(82)86-44-31-66(84)55(88-59(81)41-26-20-15-21-27-41)53-64(12,54(77)51(76)49(37(44)5)63(66,10)11)45(73)30-46-65(53,34-85-46)89-38(6)72/h13-27,35,37,42-46,49-50,52-53,55,73,84H,3,28-34H2,1-2,4-12H3,(H,67,78)(H,68,79)(H,69,74)(H,70,80)(H,71,83)/t37?,42?,43?,44-,45-,46?,49?,50-,52+,53-,55-,64+,65-,66+/m0/s1.

What are the key properties of [(1S,2S,3R,4S,9S,10S,15S)-4-acetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-2-[2-[[4-methyl-2-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate?

[(1S,2S,3R,4S,9S,10S,15S)-4-acetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-2-[2-[[4-methyl-2-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate has a molecular weight of 1250.41 g/mol, XLogP of 4.02, 22 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4S,9S,10S,15S)-4-acetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-2-[2-[[4-methyl-2-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate is sourced from PubChem (CID 91010709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).