(1S,2R,5S,6S,7R,9R,11S,12S,15R,16S,18S)-6,18-dihydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one

C29H42O8 — CID 56926116

About (1S,2R,5S,6S,7R,9R,11S,12S,15R,16S,18S)-6,18-dihydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one

(1S,2R,5S,6S,7R,9R,11S,12S,15R,16S,18S)-6,18-dihydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one (PubChem CID 56926116) has the molecular formula C29H42O8 and a molecular weight of 518.65 g/mol. Its IUPAC name is (1S,2R,5S,6S,7R,9R,11S,12S,15R,16S,18S)-6,18-dihydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one.

Molecular Properties

• Compound Name: (1S,2R,5S,6S,7R,9R,11S,12S,15R,16S,18S)-6,18-dihydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one
• PubChem CID: 56926116
• Molecular Formula: C29H42O8
• Molecular Weight: 518.65 g/mol
• Exact Mass: 518.29
• IUPAC Name: (1S,2R,5S,6S,7R,9R,11S,12S,15R,16S,18S)-6,18-dihydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one
• SMILES: CO[C@H]1CC(=O)[C@]2(C)[C@@H]3[C@@H](C[C@H]4O[C@]42[C@H]1O)[C@@H]1CC[C@H]([C@H](C)[C@H]2CC(C)=C(CO)C(=O)O2)[C@@]1(C)C[C@@H]3O
• InChI: InChI=1S/C29H42O8/c1-13-8-20(36-26(34)16(13)12-30)14(2)17-6-7-18-15-9-23-29(37-23)25(33)21(35-5)10-22(32)28(29,4)24(15)19(31)11-27(17,18)3/h14-15,17-21,23-25,30-31,33H,6-12H2,1-5H3/t14-,15-,17+,18-,19-,20+,21-,23+,24+,25-,27+,28+,29-/m0/s1
• InChIKey: JQCUJCHQCVDHTF-OAWRJLTLSA-N
• XLogP: 2.17
• TPSA: 125.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.65
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,6S,7R,9R,11S,12S,15R,16S,18S)-6,18-dihydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one?

The IUPAC name of (1S,2R,5S,6S,7R,9R,11S,12S,15R,16S,18S)-6,18-dihydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one (CID 56926116) is (1S,2R,5S,6S,7R,9R,11S,12S,15R,16S,18S)-6,18-dihydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one.

What is the SMILES notation for (1S,2R,5S,6S,7R,9R,11S,12S,15R,16S,18S)-6,18-dihydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one?

The canonical SMILES for (1S,2R,5S,6S,7R,9R,11S,12S,15R,16S,18S)-6,18-dihydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one is CO[C@H]1CC(=O)[C@]2(C)[C@@H]3[C@@H](C[C@H]4O[C@]42[C@H]1O)[C@@H]1CC[C@H]([C@H](C)[C@H]2CC(C)=C(CO)C(=O)O2)[C@@]1(C)C[C@@H]3O.

What is the InChIKey of (1S,2R,5S,6S,7R,9R,11S,12S,15R,16S,18S)-6,18-dihydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one?

The InChIKey is JQCUJCHQCVDHTF-OAWRJLTLSA-N. The full InChI is InChI=1S/C29H42O8/c1-13-8-20(36-26(34)16(13)12-30)14(2)17-6-7-18-15-9-23-29(37-23)25(33)21(35-5)10-22(32)28(29,4)24(15)19(31)11-27(17,18)3/h14-15,17-21,23-25,30-31,33H,6-12H2,1-5H3/t14-,15-,17+,18-,19-,20+,21-,23+,24+,25-,27+,28+,29-/m0/s1.

What are the key properties of (1S,2R,5S,6S,7R,9R,11S,12S,15R,16S,18S)-6,18-dihydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one?

(1S,2R,5S,6S,7R,9R,11S,12S,15R,16S,18S)-6,18-dihydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one has a molecular weight of 518.65 g/mol, XLogP of 2.17, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5S,6S,7R,9R,11S,12S,15R,16S,18S)-6,18-dihydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one is sourced from PubChem (CID 56926116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).