[(1S,2S,4S,7R,9S,10S,15S)-4-acetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-(2-methylbut-2-enoylamino)-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11,12-dioxo-9-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] 3-chlorobenzoate

C46H54ClNO14 — CID 123946815

About [(1S,2S,4S,7R,9S,10S,15S)-4-acetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-(2-methylbut-2-enoylamino)-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11,12-dioxo-9-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] 3-chlorobenzoate

[(1S,2S,4S,7R,9S,10S,15S)-4-acetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-(2-methylbut-2-enoylamino)-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11,12-dioxo-9-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] 3-chlorobenzoate (PubChem CID 123946815) has the molecular formula C46H54ClNO14 and a molecular weight of 880.38 g/mol. Its IUPAC name is [(1S,2S,4S,7R,9S,10S,15S)-4-acetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-(2-methylbut-2-enoylamino)-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11,12-dioxo-9-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] 3-chlorobenzoate.

Molecular Properties

• Compound Name: [(1S,2S,4S,7R,9S,10S,15S)-4-acetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-(2-methylbut-2-enoylamino)-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11,12-dioxo-9-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] 3-chlorobenzoate
• PubChem CID: 123946815
• Molecular Formula: C46H54ClNO14
• Molecular Weight: 880.38 g/mol
• Exact Mass: 879.32
• IUPAC Name: [(1S,2S,4S,7R,9S,10S,15S)-4-acetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-(2-methylbut-2-enoylamino)-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11,12-dioxo-9-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] 3-chlorobenzoate
• SMILES: CC=C(C)C(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)C(OC(=O)c3cccc(Cl)c3)C3[C@](C)(C(=O)C(=O)C(C1C)C2(C)C)[C@@H](OC(=O)CC)C[C@H]1OC[C@@]31OC(C)=O
• InChI: InChI=1S/C46H54ClNO14/c1-9-23(3)40(54)48-34(26-15-12-11-13-16-26)36(52)42(56)59-29-21-46(57)39(61-41(55)27-17-14-18-28(47)19-27)37-44(8,38(53)35(51)33(24(29)4)43(46,6)7)30(60-32(50)10-2)20-31-45(37,22-58-31)62-25(5)49/h9,11-19,24,29-31,33-34,36-37,39,52,57H,10,20-22H2,1-8H3,(H,48,54)/t24?,29-,30-,31+,33?,34-,36+,37?,39?,44+,45-,46+/m0/s1
• InChIKey: XKOCNWJZYMFPIO-IEINAHKWSA-N
• XLogP: 4.58
• TPSA: 218.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.38
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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,4S,7R,9S,10S,15S)-4-acetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-(2-methylbut-2-enoylamino)-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11,12-dioxo-9-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] 3-chlorobenzoate?

The IUPAC name of [(1S,2S,4S,7R,9S,10S,15S)-4-acetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-(2-methylbut-2-enoylamino)-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11,12-dioxo-9-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] 3-chlorobenzoate (CID 123946815) is [(1S,2S,4S,7R,9S,10S,15S)-4-acetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-(2-methylbut-2-enoylamino)-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11,12-dioxo-9-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] 3-chlorobenzoate.

What is the SMILES notation for [(1S,2S,4S,7R,9S,10S,15S)-4-acetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-(2-methylbut-2-enoylamino)-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11,12-dioxo-9-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] 3-chlorobenzoate?

The canonical SMILES for [(1S,2S,4S,7R,9S,10S,15S)-4-acetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-(2-methylbut-2-enoylamino)-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11,12-dioxo-9-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] 3-chlorobenzoate is CC=C(C)C(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)C(OC(=O)c3cccc(Cl)c3)C3[C@](C)(C(=O)C(=O)C(C1C)C2(C)C)[C@@H](OC(=O)CC)C[C@H]1OC[C@@]31OC(C)=O.

What is the InChIKey of [(1S,2S,4S,7R,9S,10S,15S)-4-acetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-(2-methylbut-2-enoylamino)-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11,12-dioxo-9-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] 3-chlorobenzoate?

The InChIKey is XKOCNWJZYMFPIO-IEINAHKWSA-N. The full InChI is InChI=1S/C46H54ClNO14/c1-9-23(3)40(54)48-34(26-15-12-11-13-16-26)36(52)42(56)59-29-21-46(57)39(61-41(55)27-17-14-18-28(47)19-27)37-44(8,38(53)35(51)33(24(29)4)43(46,6)7)30(60-32(50)10-2)20-31-45(37,22-58-31)62-25(5)49/h9,11-19,24,29-31,33-34,36-37,39,52,57H,10,20-22H2,1-8H3,(H,48,54)/t24?,29-,30-,31+,33?,34-,36+,37?,39?,44+,45-,46+/m0/s1.

What are the key properties of [(1S,2S,4S,7R,9S,10S,15S)-4-acetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-(2-methylbut-2-enoylamino)-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11,12-dioxo-9-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] 3-chlorobenzoate?

[(1S,2S,4S,7R,9S,10S,15S)-4-acetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-(2-methylbut-2-enoylamino)-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11,12-dioxo-9-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] 3-chlorobenzoate has a molecular weight of 880.38 g/mol, XLogP of 4.58, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,4S,7R,9S,10S,15S)-4-acetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-(2-methylbut-2-enoylamino)-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11,12-dioxo-9-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] 3-chlorobenzoate is sourced from PubChem (CID 123946815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).