(1R,2S,3R,7R,10S,12S,13S,14R,16S)-2,14-dihydroxy-9,9,16-trimethyl-16-[(2S)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,19,21-tetraoxahexacyclo[12.4.2.12,12.01,13.03,7.03,10]henicosane-5,20-dione

C29H34O11 — CID 163033754

About (1R,2S,3R,7R,10S,12S,13S,14R,16S)-2,14-dihydroxy-9,9,16-trimethyl-16-[(2S)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,19,21-tetraoxahexacyclo[12.4.2.12,12.01,13.03,7.03,10]henicosane-5,20-dione

(1R,2S,3R,7R,10S,12S,13S,14R,16S)-2,14-dihydroxy-9,9,16-trimethyl-16-[(2S)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,19,21-tetraoxahexacyclo[12.4.2.12,12.01,13.03,7.03,10]henicosane-5,20-dione (PubChem CID 163033754) has the molecular formula C29H34O11 and a molecular weight of 558.58 g/mol. Its IUPAC name is (1R,2S,3R,7R,10S,12S,13S,14R,16S)-2,14-dihydroxy-9,9,16-trimethyl-16-[(2S)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,19,21-tetraoxahexacyclo[12.4.2.12,12.01,13.03,7.03,10]henicosane-5,20-dione.

Molecular Properties

• Compound Name: (1R,2S,3R,7R,10S,12S,13S,14R,16S)-2,14-dihydroxy-9,9,16-trimethyl-16-[(2S)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,19,21-tetraoxahexacyclo[12.4.2.12,12.01,13.03,7.03,10]henicosane-5,20-dione
• PubChem CID: 163033754
• Molecular Formula: C29H34O11
• Molecular Weight: 558.58 g/mol
• Exact Mass: 558.21
• IUPAC Name: (1R,2S,3R,7R,10S,12S,13S,14R,16S)-2,14-dihydroxy-9,9,16-trimethyl-16-[(2S)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,19,21-tetraoxahexacyclo[12.4.2.12,12.01,13.03,7.03,10]henicosane-5,20-dione
• SMILES: CC1=CC(=C[C@H](C)C(=O)[C@@]2(C)CC[C@@]34OC(=O)[C@@](O)(C2)[C@@H]3[C@@H]2C[C@H]3C(C)(C)O[C@@H]5CC(=O)O[C@@]53[C@@]4(O)O2)OC1=O
• InChI: InChI=1S/C29H34O11/c1-13(8-15-9-14(2)22(32)36-15)21(31)25(5)6-7-27-20(26(34,12-25)23(33)40-27)16-10-17-24(3,4)38-18-11-19(30)39-28(17,18)29(27,35)37-16/h8-9,13,16-18,20,34-35H,6-7,10-12H2,1-5H3/t13-,16-,17-,18+,20-,25-,26+,27+,28+,29-/m0/s1
• InChIKey: QCTFACVUJDQKQJ-HOUFKCGKSA-N
• XLogP: 1.38
• TPSA: 154.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.58
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,7R,10S,12S,13S,14R,16S)-2,14-dihydroxy-9,9,16-trimethyl-16-[(2S)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,19,21-tetraoxahexacyclo[12.4.2.12,12.01,13.03,7.03,10]henicosane-5,20-dione?

The IUPAC name of (1R,2S,3R,7R,10S,12S,13S,14R,16S)-2,14-dihydroxy-9,9,16-trimethyl-16-[(2S)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,19,21-tetraoxahexacyclo[12.4.2.12,12.01,13.03,7.03,10]henicosane-5,20-dione (CID 163033754) is (1R,2S,3R,7R,10S,12S,13S,14R,16S)-2,14-dihydroxy-9,9,16-trimethyl-16-[(2S)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,19,21-tetraoxahexacyclo[12.4.2.12,12.01,13.03,7.03,10]henicosane-5,20-dione.

What is the SMILES notation for (1R,2S,3R,7R,10S,12S,13S,14R,16S)-2,14-dihydroxy-9,9,16-trimethyl-16-[(2S)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,19,21-tetraoxahexacyclo[12.4.2.12,12.01,13.03,7.03,10]henicosane-5,20-dione?

The canonical SMILES for (1R,2S,3R,7R,10S,12S,13S,14R,16S)-2,14-dihydroxy-9,9,16-trimethyl-16-[(2S)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,19,21-tetraoxahexacyclo[12.4.2.12,12.01,13.03,7.03,10]henicosane-5,20-dione is CC1=CC(=C[C@H](C)C(=O)[C@@]2(C)CC[C@@]34OC(=O)[C@@](O)(C2)[C@@H]3[C@@H]2C[C@H]3C(C)(C)O[C@@H]5CC(=O)O[C@@]53[C@@]4(O)O2)OC1=O.

What is the InChIKey of (1R,2S,3R,7R,10S,12S,13S,14R,16S)-2,14-dihydroxy-9,9,16-trimethyl-16-[(2S)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,19,21-tetraoxahexacyclo[12.4.2.12,12.01,13.03,7.03,10]henicosane-5,20-dione?

The InChIKey is QCTFACVUJDQKQJ-HOUFKCGKSA-N. The full InChI is InChI=1S/C29H34O11/c1-13(8-15-9-14(2)22(32)36-15)21(31)25(5)6-7-27-20(26(34,12-25)23(33)40-27)16-10-17-24(3,4)38-18-11-19(30)39-28(17,18)29(27,35)37-16/h8-9,13,16-18,20,34-35H,6-7,10-12H2,1-5H3/t13-,16-,17-,18+,20-,25-,26+,27+,28+,29-/m0/s1.

What are the key properties of (1R,2S,3R,7R,10S,12S,13S,14R,16S)-2,14-dihydroxy-9,9,16-trimethyl-16-[(2S)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,19,21-tetraoxahexacyclo[12.4.2.12,12.01,13.03,7.03,10]henicosane-5,20-dione?

(1R,2S,3R,7R,10S,12S,13S,14R,16S)-2,14-dihydroxy-9,9,16-trimethyl-16-[(2S)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,19,21-tetraoxahexacyclo[12.4.2.12,12.01,13.03,7.03,10]henicosane-5,20-dione has a molecular weight of 558.58 g/mol, XLogP of 1.38, 3 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3R,7R,10S,12S,13S,14R,16S)-2,14-dihydroxy-9,9,16-trimethyl-16-[(2S)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,19,21-tetraoxahexacyclo[12.4.2.12,12.01,13.03,7.03,10]henicosane-5,20-dione is sourced from PubChem (CID 163033754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).