(13S)-23-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5,15,19-trihydroxy-13,20-dimethyl-8,12,21-trioxahexacyclo[17.2.2.02,18.04,16.06,14.07,11]tricosa-2(18),4,6(14),15-tetraene-3,9,17-trione

C28H30O13 — CID 154804757

About (13S)-23-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5,15,19-trihydroxy-13,20-dimethyl-8,12,21-trioxahexacyclo[17.2.2.02,18.04,16.06,14.07,11]tricosa-2(18),4,6(14),15-tetraene-3,9,17-trione

(13S)-23-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5,15,19-trihydroxy-13,20-dimethyl-8,12,21-trioxahexacyclo[17.2.2.02,18.04,16.06,14.07,11]tricosa-2(18),4,6(14),15-tetraene-3,9,17-trione (PubChem CID 154804757) has the molecular formula C28H30O13 and a molecular weight of 574.54 g/mol. Its IUPAC name is (13S)-23-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5,15,19-trihydroxy-13,20-dimethyl-8,12,21-trioxahexacyclo[17.2.2.02,18.04,16.06,14.07,11]tricosa-2(18),4,6(14),15-tetraene-3,9,17-trione.

Molecular Properties

• Compound Name: (13S)-23-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5,15,19-trihydroxy-13,20-dimethyl-8,12,21-trioxahexacyclo[17.2.2.02,18.04,16.06,14.07,11]tricosa-2(18),4,6(14),15-tetraene-3,9,17-trione
• PubChem CID: 154804757
• Molecular Formula: C28H30O13
• Molecular Weight: 574.54 g/mol
• Exact Mass: 574.17
• IUPAC Name: (13S)-23-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5,15,19-trihydroxy-13,20-dimethyl-8,12,21-trioxahexacyclo[17.2.2.02,18.04,16.06,14.07,11]tricosa-2(18),4,6(14),15-tetraene-3,9,17-trione
• SMILES: CC1OC(OC2CC3OC(C)C2(O)C2=C3C(=O)c3c(O)c4c(c(O)c3C2=O)[C@H](C)OC2CC(=O)OC42)CC(O)C1O
• InChI: InChI=1S/C28H30O13/c1-7-16-20(27-12(37-7)6-14(30)41-27)25(34)18-19(23(16)32)26(35)21-17(24(18)33)11-5-13(28(21,36)9(3)39-11)40-15-4-10(29)22(31)8(2)38-15/h7-13,15,22,27,29,31-32,34,36H,4-6H2,1-3H3/t7-,8?,9?,10?,11?,12?,13?,15?,22?,27?,28?/m0/s1
• InChIKey: GMMDPKJIGLVUCK-GCRQQLTLSA-N
• XLogP: 0.39
• TPSA: 198.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.54
LogP ≤ 5	0.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (13S)-23-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5,15,19-trihydroxy-13,20-dimethyl-8,12,21-trioxahexacyclo[17.2.2.02,18.04,16.06,14.07,11]tricosa-2(18),4,6(14),15-tetraene-3,9,17-trione?

The IUPAC name of (13S)-23-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5,15,19-trihydroxy-13,20-dimethyl-8,12,21-trioxahexacyclo[17.2.2.02,18.04,16.06,14.07,11]tricosa-2(18),4,6(14),15-tetraene-3,9,17-trione (CID 154804757) is (13S)-23-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5,15,19-trihydroxy-13,20-dimethyl-8,12,21-trioxahexacyclo[17.2.2.02,18.04,16.06,14.07,11]tricosa-2(18),4,6(14),15-tetraene-3,9,17-trione.

What is the SMILES notation for (13S)-23-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5,15,19-trihydroxy-13,20-dimethyl-8,12,21-trioxahexacyclo[17.2.2.02,18.04,16.06,14.07,11]tricosa-2(18),4,6(14),15-tetraene-3,9,17-trione?

The canonical SMILES for (13S)-23-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5,15,19-trihydroxy-13,20-dimethyl-8,12,21-trioxahexacyclo[17.2.2.02,18.04,16.06,14.07,11]tricosa-2(18),4,6(14),15-tetraene-3,9,17-trione is CC1OC(OC2CC3OC(C)C2(O)C2=C3C(=O)c3c(O)c4c(c(O)c3C2=O)[C@H](C)OC2CC(=O)OC42)CC(O)C1O.

What is the InChIKey of (13S)-23-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5,15,19-trihydroxy-13,20-dimethyl-8,12,21-trioxahexacyclo[17.2.2.02,18.04,16.06,14.07,11]tricosa-2(18),4,6(14),15-tetraene-3,9,17-trione?

The InChIKey is GMMDPKJIGLVUCK-GCRQQLTLSA-N. The full InChI is InChI=1S/C28H30O13/c1-7-16-20(27-12(37-7)6-14(30)41-27)25(34)18-19(23(16)32)26(35)21-17(24(18)33)11-5-13(28(21,36)9(3)39-11)40-15-4-10(29)22(31)8(2)38-15/h7-13,15,22,27,29,31-32,34,36H,4-6H2,1-3H3/t7-,8?,9?,10?,11?,12?,13?,15?,22?,27?,28?/m0/s1.

What are the key properties of (13S)-23-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5,15,19-trihydroxy-13,20-dimethyl-8,12,21-trioxahexacyclo[17.2.2.02,18.04,16.06,14.07,11]tricosa-2(18),4,6(14),15-tetraene-3,9,17-trione?

(13S)-23-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5,15,19-trihydroxy-13,20-dimethyl-8,12,21-trioxahexacyclo[17.2.2.02,18.04,16.06,14.07,11]tricosa-2(18),4,6(14),15-tetraene-3,9,17-trione has a molecular weight of 574.54 g/mol, XLogP of 0.39, 2 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (13S)-23-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5,15,19-trihydroxy-13,20-dimethyl-8,12,21-trioxahexacyclo[17.2.2.02,18.04,16.06,14.07,11]tricosa-2(18),4,6(14),15-tetraene-3,9,17-trione is sourced from PubChem (CID 154804757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).