[(1S,4R,5R,7S,8R,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-14,18-dimethyl-6-methylidene-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] (2S)-2-hydroxy-2-(2-methylbut-2-enoyloxymethyl)butanoate

C30H38O12 — CID 162980720

About [(1S,4R,5R,7S,8R,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-14,18-dimethyl-6-methylidene-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] (2S)-2-hydroxy-2-(2-methylbut-2-enoyloxymethyl)butanoate

[(1S,4R,5R,7S,8R,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-14,18-dimethyl-6-methylidene-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] (2S)-2-hydroxy-2-(2-methylbut-2-enoyloxymethyl)butanoate (PubChem CID 162980720) has the molecular formula C30H38O12 and a molecular weight of 590.62 g/mol. Its IUPAC name is [(1S,4R,5R,7S,8R,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-14,18-dimethyl-6-methylidene-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] (2S)-2-hydroxy-2-(2-methylbut-2-enoyloxymethyl)butanoate.

Molecular Properties

• Compound Name: [(1S,4R,5R,7S,8R,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-14,18-dimethyl-6-methylidene-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] (2S)-2-hydroxy-2-(2-methylbut-2-enoyloxymethyl)butanoate
• PubChem CID: 162980720
• Molecular Formula: C30H38O12
• Molecular Weight: 590.62 g/mol
• Exact Mass: 590.24
• IUPAC Name: [(1S,4R,5R,7S,8R,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-14,18-dimethyl-6-methylidene-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] (2S)-2-hydroxy-2-(2-methylbut-2-enoyloxymethyl)butanoate
• SMILES: C=C1[C@@H](O)[C@]2(O)OC[C@@]34[C@H]1[C@@H](OC(=O)[C@](O)(CC)COC(=O)C(C)=CC)C(=O)O[C@@H]3C[C@H]1C(C)=CC(=O)[C@@H](O)[C@]1(C)[C@@H]24
• InChI: InChI=1S/C30H38O12/c1-7-13(3)23(34)39-11-28(37,8-2)26(36)42-20-19-15(5)21(32)30(38)25-27(6)16(14(4)9-17(31)22(27)33)10-18(41-24(20)35)29(19,25)12-40-30/h7,9,16,18-22,25,32-33,37-38H,5,8,10-12H2,1-4,6H3/t16-,18+,19+,20+,21+,22+,25+,27+,28-,29-,30-/m0/s1
• InChIKey: SVVNBEJHMASBLJ-PLQAZUMXSA-N
• XLogP: 0.26
• TPSA: 186.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.62
LogP ≤ 5	0.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 [(1S,4R,5R,7S,8R,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-14,18-dimethyl-6-methylidene-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] (2S)-2-hydroxy-2-(2-methylbut-2-enoyloxymethyl)butanoate?

The IUPAC name of [(1S,4R,5R,7S,8R,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-14,18-dimethyl-6-methylidene-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] (2S)-2-hydroxy-2-(2-methylbut-2-enoyloxymethyl)butanoate (CID 162980720) is [(1S,4R,5R,7S,8R,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-14,18-dimethyl-6-methylidene-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] (2S)-2-hydroxy-2-(2-methylbut-2-enoyloxymethyl)butanoate.

What is the SMILES notation for [(1S,4R,5R,7S,8R,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-14,18-dimethyl-6-methylidene-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] (2S)-2-hydroxy-2-(2-methylbut-2-enoyloxymethyl)butanoate?

The canonical SMILES for [(1S,4R,5R,7S,8R,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-14,18-dimethyl-6-methylidene-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] (2S)-2-hydroxy-2-(2-methylbut-2-enoyloxymethyl)butanoate is C=C1[C@@H](O)[C@]2(O)OC[C@@]34[C@H]1[C@@H](OC(=O)[C@](O)(CC)COC(=O)C(C)=CC)C(=O)O[C@@H]3C[C@H]1C(C)=CC(=O)[C@@H](O)[C@]1(C)[C@@H]24.

What is the InChIKey of [(1S,4R,5R,7S,8R,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-14,18-dimethyl-6-methylidene-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] (2S)-2-hydroxy-2-(2-methylbut-2-enoyloxymethyl)butanoate?

The InChIKey is SVVNBEJHMASBLJ-PLQAZUMXSA-N. The full InChI is InChI=1S/C30H38O12/c1-7-13(3)23(34)39-11-28(37,8-2)26(36)42-20-19-15(5)21(32)30(38)25-27(6)16(14(4)9-17(31)22(27)33)10-18(41-24(20)35)29(19,25)12-40-30/h7,9,16,18-22,25,32-33,37-38H,5,8,10-12H2,1-4,6H3/t16-,18+,19+,20+,21+,22+,25+,27+,28-,29-,30-/m0/s1.

What are the key properties of [(1S,4R,5R,7S,8R,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-14,18-dimethyl-6-methylidene-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] (2S)-2-hydroxy-2-(2-methylbut-2-enoyloxymethyl)butanoate?

[(1S,4R,5R,7S,8R,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-14,18-dimethyl-6-methylidene-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] (2S)-2-hydroxy-2-(2-methylbut-2-enoyloxymethyl)butanoate has a molecular weight of 590.62 g/mol, XLogP of 0.26, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,5R,7S,8R,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-14,18-dimethyl-6-methylidene-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] (2S)-2-hydroxy-2-(2-methylbut-2-enoyloxymethyl)butanoate is sourced from PubChem (CID 162980720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).