[(1R,2R,3S,5R,7S,8R,9S,12S,13S)-8-acetyloxy-5-(2-hydroxypropan-2-yl)-5-(3-methoxy-3-oxopropyl)-2,9,13-trimethyl-6-methylidene-11,15,16-trioxo-10,14,17-trioxapentacyclo[7.6.1.17,12.01,12.02,7]heptadecan-3-yl] (Z)-2-methylbut-2-enoate

C32H40O13 — CID 156581446

About [(1R,2R,3S,5R,7S,8R,9S,12S,13S)-8-acetyloxy-5-(2-hydroxypropan-2-yl)-5-(3-methoxy-3-oxopropyl)-2,9,13-trimethyl-6-methylidene-11,15,16-trioxo-10,14,17-trioxapentacyclo[7.6.1.17,12.01,12.02,7]heptadecan-3-yl] (Z)-2-methylbut-2-enoate

[(1R,2R,3S,5R,7S,8R,9S,12S,13S)-8-acetyloxy-5-(2-hydroxypropan-2-yl)-5-(3-methoxy-3-oxopropyl)-2,9,13-trimethyl-6-methylidene-11,15,16-trioxo-10,14,17-trioxapentacyclo[7.6.1.17,12.01,12.02,7]heptadecan-3-yl] (Z)-2-methylbut-2-enoate (PubChem CID 156581446) has the molecular formula C32H40O13 and a molecular weight of 632.66 g/mol. Its IUPAC name is [(1R,2R,3S,5R,7S,8R,9S,12S,13S)-8-acetyloxy-5-(2-hydroxypropan-2-yl)-5-(3-methoxy-3-oxopropyl)-2,9,13-trimethyl-6-methylidene-11,15,16-trioxo-10,14,17-trioxapentacyclo[7.6.1.17,12.01,12.02,7]heptadecan-3-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

• Compound Name: [(1R,2R,3S,5R,7S,8R,9S,12S,13S)-8-acetyloxy-5-(2-hydroxypropan-2-yl)-5-(3-methoxy-3-oxopropyl)-2,9,13-trimethyl-6-methylidene-11,15,16-trioxo-10,14,17-trioxapentacyclo[7.6.1.17,12.01,12.02,7]heptadecan-3-yl] (Z)-2-methylbut-2-enoate
• PubChem CID: 156581446
• Molecular Formula: C32H40O13
• Molecular Weight: 632.66 g/mol
• Exact Mass: 632.25
• IUPAC Name: [(1R,2R,3S,5R,7S,8R,9S,12S,13S)-8-acetyloxy-5-(2-hydroxypropan-2-yl)-5-(3-methoxy-3-oxopropyl)-2,9,13-trimethyl-6-methylidene-11,15,16-trioxo-10,14,17-trioxapentacyclo[7.6.1.17,12.01,12.02,7]heptadecan-3-yl] (Z)-2-methylbut-2-enoate
• SMILES: C=C1[C@](CCC(=O)OC)(C(C)(C)O)C[C@H](OC(=O)/C(C)=C\C)[C@@]2(C)[C@@]34C(=O)O[C@@H](C)[C@@]35O[C@@]12[C@@H](OC(C)=O)[C@](C)(OC5=O)C4=O
• InChI: InChI=1S/C32H40O13/c1-11-15(2)21(35)43-19-14-29(26(6,7)39,13-12-20(34)40-10)16(3)31-23(42-18(5)33)27(8)22(36)30(28(19,31)9)24(37)41-17(4)32(30,45-31)25(38)44-27/h11,17,19,23,39H,3,12-14H2,1-2,4-10H3/b15-11-/t17-,19-,23-,27+,28-,29+,30+,31+,32-/m0/s1
• InChIKey: MRHKPUBUALWPRQ-MHRMFALESA-N
• XLogP: 1.81
• TPSA: 178.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.66
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,5R,7S,8R,9S,12S,13S)-8-acetyloxy-5-(2-hydroxypropan-2-yl)-5-(3-methoxy-3-oxopropyl)-2,9,13-trimethyl-6-methylidene-11,15,16-trioxo-10,14,17-trioxapentacyclo[7.6.1.17,12.01,12.02,7]heptadecan-3-yl] (Z)-2-methylbut-2-enoate?

The IUPAC name of [(1R,2R,3S,5R,7S,8R,9S,12S,13S)-8-acetyloxy-5-(2-hydroxypropan-2-yl)-5-(3-methoxy-3-oxopropyl)-2,9,13-trimethyl-6-methylidene-11,15,16-trioxo-10,14,17-trioxapentacyclo[7.6.1.17,12.01,12.02,7]heptadecan-3-yl] (Z)-2-methylbut-2-enoate (CID 156581446) is [(1R,2R,3S,5R,7S,8R,9S,12S,13S)-8-acetyloxy-5-(2-hydroxypropan-2-yl)-5-(3-methoxy-3-oxopropyl)-2,9,13-trimethyl-6-methylidene-11,15,16-trioxo-10,14,17-trioxapentacyclo[7.6.1.17,12.01,12.02,7]heptadecan-3-yl] (Z)-2-methylbut-2-enoate.

What is the SMILES notation for [(1R,2R,3S,5R,7S,8R,9S,12S,13S)-8-acetyloxy-5-(2-hydroxypropan-2-yl)-5-(3-methoxy-3-oxopropyl)-2,9,13-trimethyl-6-methylidene-11,15,16-trioxo-10,14,17-trioxapentacyclo[7.6.1.17,12.01,12.02,7]heptadecan-3-yl] (Z)-2-methylbut-2-enoate?

The canonical SMILES for [(1R,2R,3S,5R,7S,8R,9S,12S,13S)-8-acetyloxy-5-(2-hydroxypropan-2-yl)-5-(3-methoxy-3-oxopropyl)-2,9,13-trimethyl-6-methylidene-11,15,16-trioxo-10,14,17-trioxapentacyclo[7.6.1.17,12.01,12.02,7]heptadecan-3-yl] (Z)-2-methylbut-2-enoate is C=C1[C@](CCC(=O)OC)(C(C)(C)O)C[C@H](OC(=O)/C(C)=C\C)[C@@]2(C)[C@@]34C(=O)O[C@@H](C)[C@@]35O[C@@]12[C@@H](OC(C)=O)[C@](C)(OC5=O)C4=O.

What is the InChIKey of [(1R,2R,3S,5R,7S,8R,9S,12S,13S)-8-acetyloxy-5-(2-hydroxypropan-2-yl)-5-(3-methoxy-3-oxopropyl)-2,9,13-trimethyl-6-methylidene-11,15,16-trioxo-10,14,17-trioxapentacyclo[7.6.1.17,12.01,12.02,7]heptadecan-3-yl] (Z)-2-methylbut-2-enoate?

The InChIKey is MRHKPUBUALWPRQ-MHRMFALESA-N. The full InChI is InChI=1S/C32H40O13/c1-11-15(2)21(35)43-19-14-29(26(6,7)39,13-12-20(34)40-10)16(3)31-23(42-18(5)33)27(8)22(36)30(28(19,31)9)24(37)41-17(4)32(30,45-31)25(38)44-27/h11,17,19,23,39H,3,12-14H2,1-2,4-10H3/b15-11-/t17-,19-,23-,27+,28-,29+,30+,31+,32-/m0/s1.

What are the key properties of [(1R,2R,3S,5R,7S,8R,9S,12S,13S)-8-acetyloxy-5-(2-hydroxypropan-2-yl)-5-(3-methoxy-3-oxopropyl)-2,9,13-trimethyl-6-methylidene-11,15,16-trioxo-10,14,17-trioxapentacyclo[7.6.1.17,12.01,12.02,7]heptadecan-3-yl] (Z)-2-methylbut-2-enoate?

[(1R,2R,3S,5R,7S,8R,9S,12S,13S)-8-acetyloxy-5-(2-hydroxypropan-2-yl)-5-(3-methoxy-3-oxopropyl)-2,9,13-trimethyl-6-methylidene-11,15,16-trioxo-10,14,17-trioxapentacyclo[7.6.1.17,12.01,12.02,7]heptadecan-3-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 632.66 g/mol, XLogP of 1.81, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,3S,5R,7S,8R,9S,12S,13S)-8-acetyloxy-5-(2-hydroxypropan-2-yl)-5-(3-methoxy-3-oxopropyl)-2,9,13-trimethyl-6-methylidene-11,15,16-trioxo-10,14,17-trioxapentacyclo[7.6.1.17,12.01,12.02,7]heptadecan-3-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 156581446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).