(12S,14R,15S)-14-[(12R,14S,15S)-2,15-dihydroxy-12-methoxy-6-methyl-4,11-dioxo-5,13-dioxatetracyclo[8.5.0.03,8.012,14]pentadeca-1(10),2,6,8-tetraen-14-yl]-2,15-dihydroxy-12-methoxy-6-methyl-5,13-dioxatetracyclo[8.5.0.03,8.012,14]pentadeca-1(10),2,6,8-tetraene-4,11-dione

C30H22O14 — CID 163060621

About (12S,14R,15S)-14-[(12R,14S,15S)-2,15-dihydroxy-12-methoxy-6-methyl-4,11-dioxo-5,13-dioxatetracyclo[8.5.0.03,8.012,14]pentadeca-1(10),2,6,8-tetraen-14-yl]-2,15-dihydroxy-12-methoxy-6-methyl-5,13-dioxatetracyclo[8.5.0.03,8.012,14]pentadeca-1(10),2,6,8-tetraene-4,11-dione

(12S,14R,15S)-14-[(12R,14S,15S)-2,15-dihydroxy-12-methoxy-6-methyl-4,11-dioxo-5,13-dioxatetracyclo[8.5.0.03,8.012,14]pentadeca-1(10),2,6,8-tetraen-14-yl]-2,15-dihydroxy-12-methoxy-6-methyl-5,13-dioxatetracyclo[8.5.0.03,8.012,14]pentadeca-1(10),2,6,8-tetraene-4,11-dione (PubChem CID 163060621) has the molecular formula C30H22O14 and a molecular weight of 606.49 g/mol. Its IUPAC name is (12S,14R,15S)-14-[(12R,14S,15S)-2,15-dihydroxy-12-methoxy-6-methyl-4,11-dioxo-5,13-dioxatetracyclo[8.5.0.03,8.012,14]pentadeca-1(10),2,6,8-tetraen-14-yl]-2,15-dihydroxy-12-methoxy-6-methyl-5,13-dioxatetracyclo[8.5.0.03,8.012,14]pentadeca-1(10),2,6,8-tetraene-4,11-dione.

Molecular Properties

• Compound Name: (12S,14R,15S)-14-[(12R,14S,15S)-2,15-dihydroxy-12-methoxy-6-methyl-4,11-dioxo-5,13-dioxatetracyclo[8.5.0.03,8.012,14]pentadeca-1(10),2,6,8-tetraen-14-yl]-2,15-dihydroxy-12-methoxy-6-methyl-5,13-dioxatetracyclo[8.5.0.03,8.012,14]pentadeca-1(10),2,6,8-tetraene-4,11-dione
• PubChem CID: 163060621
• Molecular Formula: C30H22O14
• Molecular Weight: 606.49 g/mol
• Exact Mass: 606.10
• IUPAC Name: (12S,14R,15S)-14-[(12R,14S,15S)-2,15-dihydroxy-12-methoxy-6-methyl-4,11-dioxo-5,13-dioxatetracyclo[8.5.0.03,8.012,14]pentadeca-1(10),2,6,8-tetraen-14-yl]-2,15-dihydroxy-12-methoxy-6-methyl-5,13-dioxatetracyclo[8.5.0.03,8.012,14]pentadeca-1(10),2,6,8-tetraene-4,11-dione
• SMILES: CO[C@@]12O[C@]1([C@@]13O[C@]1(OC)C(=O)c1cc4cc(C)oc(=O)c4c(O)c1[C@@H]3O)[C@@H](O)c1c(cc3cc(C)oc(=O)c3c1O)C2=O
• InChI: InChI=1S/C30H22O14/c1-9-5-11-7-13-17(19(31)15(11)25(37)41-9)23(35)27(29(39-3,43-27)21(13)33)28-24(36)18-14(22(34)30(28,40-4)44-28)8-12-6-10(2)42-26(38)16(12)20(18)32/h5-8,23-24,31-32,35-36H,1-4H3/t23-,24-,27-,28+,29-,30+/m0/s1
• InChIKey: KJPAOKCLRDGPMI-WKFBYQISSA-N
• XLogP: 1.31
• TPSA: 219.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.49
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (12S,14R,15S)-14-[(12R,14S,15S)-2,15-dihydroxy-12-methoxy-6-methyl-4,11-dioxo-5,13-dioxatetracyclo[8.5.0.03,8.012,14]pentadeca-1(10),2,6,8-tetraen-14-yl]-2,15-dihydroxy-12-methoxy-6-methyl-5,13-dioxatetracyclo[8.5.0.03,8.012,14]pentadeca-1(10),2,6,8-tetraene-4,11-dione?

The IUPAC name of (12S,14R,15S)-14-[(12R,14S,15S)-2,15-dihydroxy-12-methoxy-6-methyl-4,11-dioxo-5,13-dioxatetracyclo[8.5.0.03,8.012,14]pentadeca-1(10),2,6,8-tetraen-14-yl]-2,15-dihydroxy-12-methoxy-6-methyl-5,13-dioxatetracyclo[8.5.0.03,8.012,14]pentadeca-1(10),2,6,8-tetraene-4,11-dione (CID 163060621) is (12S,14R,15S)-14-[(12R,14S,15S)-2,15-dihydroxy-12-methoxy-6-methyl-4,11-dioxo-5,13-dioxatetracyclo[8.5.0.03,8.012,14]pentadeca-1(10),2,6,8-tetraen-14-yl]-2,15-dihydroxy-12-methoxy-6-methyl-5,13-dioxatetracyclo[8.5.0.03,8.012,14]pentadeca-1(10),2,6,8-tetraene-4,11-dione.

What is the SMILES notation for (12S,14R,15S)-14-[(12R,14S,15S)-2,15-dihydroxy-12-methoxy-6-methyl-4,11-dioxo-5,13-dioxatetracyclo[8.5.0.03,8.012,14]pentadeca-1(10),2,6,8-tetraen-14-yl]-2,15-dihydroxy-12-methoxy-6-methyl-5,13-dioxatetracyclo[8.5.0.03,8.012,14]pentadeca-1(10),2,6,8-tetraene-4,11-dione?

The canonical SMILES for (12S,14R,15S)-14-[(12R,14S,15S)-2,15-dihydroxy-12-methoxy-6-methyl-4,11-dioxo-5,13-dioxatetracyclo[8.5.0.03,8.012,14]pentadeca-1(10),2,6,8-tetraen-14-yl]-2,15-dihydroxy-12-methoxy-6-methyl-5,13-dioxatetracyclo[8.5.0.03,8.012,14]pentadeca-1(10),2,6,8-tetraene-4,11-dione is CO[C@@]12O[C@]1([C@@]13O[C@]1(OC)C(=O)c1cc4cc(C)oc(=O)c4c(O)c1[C@@H]3O)[C@@H](O)c1c(cc3cc(C)oc(=O)c3c1O)C2=O.

What is the InChIKey of (12S,14R,15S)-14-[(12R,14S,15S)-2,15-dihydroxy-12-methoxy-6-methyl-4,11-dioxo-5,13-dioxatetracyclo[8.5.0.03,8.012,14]pentadeca-1(10),2,6,8-tetraen-14-yl]-2,15-dihydroxy-12-methoxy-6-methyl-5,13-dioxatetracyclo[8.5.0.03,8.012,14]pentadeca-1(10),2,6,8-tetraene-4,11-dione?

The InChIKey is KJPAOKCLRDGPMI-WKFBYQISSA-N. The full InChI is InChI=1S/C30H22O14/c1-9-5-11-7-13-17(19(31)15(11)25(37)41-9)23(35)27(29(39-3,43-27)21(13)33)28-24(36)18-14(22(34)30(28,40-4)44-28)8-12-6-10(2)42-26(38)16(12)20(18)32/h5-8,23-24,31-32,35-36H,1-4H3/t23-,24-,27-,28+,29-,30+/m0/s1.

What are the key properties of (12S,14R,15S)-14-[(12R,14S,15S)-2,15-dihydroxy-12-methoxy-6-methyl-4,11-dioxo-5,13-dioxatetracyclo[8.5.0.03,8.012,14]pentadeca-1(10),2,6,8-tetraen-14-yl]-2,15-dihydroxy-12-methoxy-6-methyl-5,13-dioxatetracyclo[8.5.0.03,8.012,14]pentadeca-1(10),2,6,8-tetraene-4,11-dione?

(12S,14R,15S)-14-[(12R,14S,15S)-2,15-dihydroxy-12-methoxy-6-methyl-4,11-dioxo-5,13-dioxatetracyclo[8.5.0.03,8.012,14]pentadeca-1(10),2,6,8-tetraen-14-yl]-2,15-dihydroxy-12-methoxy-6-methyl-5,13-dioxatetracyclo[8.5.0.03,8.012,14]pentadeca-1(10),2,6,8-tetraene-4,11-dione has a molecular weight of 606.49 g/mol, XLogP of 1.31, 3 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (12S,14R,15S)-14-[(12R,14S,15S)-2,15-dihydroxy-12-methoxy-6-methyl-4,11-dioxo-5,13-dioxatetracyclo[8.5.0.03,8.012,14]pentadeca-1(10),2,6,8-tetraen-14-yl]-2,15-dihydroxy-12-methoxy-6-methyl-5,13-dioxatetracyclo[8.5.0.03,8.012,14]pentadeca-1(10),2,6,8-tetraene-4,11-dione is sourced from PubChem (CID 163060621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).