(1S,2R,5S,6S,7S,9S,11R,12R,14S,16R,17R)-5,6-dihydroxy-16-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,17-dimethyl-8,13-dioxahexacyclo[9.8.0.02,7.07,9.012,14.012,17]nonadecan-3-one

C28H38O8 — CID 15250946

About (1S,2R,5S,6S,7S,9S,11R,12R,14S,16R,17R)-5,6-dihydroxy-16-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,17-dimethyl-8,13-dioxahexacyclo[9.8.0.02,7.07,9.012,14.012,17]nonadecan-3-one

(1S,2R,5S,6S,7S,9S,11R,12R,14S,16R,17R)-5,6-dihydroxy-16-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,17-dimethyl-8,13-dioxahexacyclo[9.8.0.02,7.07,9.012,14.012,17]nonadecan-3-one (PubChem CID 15250946) has the molecular formula C28H38O8 and a molecular weight of 502.60 g/mol. Its IUPAC name is (1S,2R,5S,6S,7S,9S,11R,12R,14S,16R,17R)-5,6-dihydroxy-16-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,17-dimethyl-8,13-dioxahexacyclo[9.8.0.02,7.07,9.012,14.012,17]nonadecan-3-one.

Molecular Properties

• Compound Name: (1S,2R,5S,6S,7S,9S,11R,12R,14S,16R,17R)-5,6-dihydroxy-16-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,17-dimethyl-8,13-dioxahexacyclo[9.8.0.02,7.07,9.012,14.012,17]nonadecan-3-one
• PubChem CID: 15250946
• Molecular Formula: C28H38O8
• Molecular Weight: 502.60 g/mol
• Exact Mass: 502.26
• IUPAC Name: (1S,2R,5S,6S,7S,9S,11R,12R,14S,16R,17R)-5,6-dihydroxy-16-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,17-dimethyl-8,13-dioxahexacyclo[9.8.0.02,7.07,9.012,14.012,17]nonadecan-3-one
• SMILES: CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2C[C@@H]3O[C@@]34[C@@H]3C[C@@H]5O[C@@]56[C@@H](O)[C@@H](O)CC(=O)[C@]6(C)[C@H]3CC[C@]24C)C1
• InChI: InChI=1S/C28H38O8/c1-12-7-19(34-24(33)14(12)11-29)13(2)16-8-21-27(35-21)17-9-22-28(36-22)23(32)18(30)10-20(31)26(28,4)15(17)5-6-25(16,27)3/h13,15-19,21-23,29-30,32H,5-11H2,1-4H3/t13-,15-,16+,17+,18-,19+,21-,22-,23-,25+,26-,27-,28+/m0/s1
• InChIKey: DVMRXXYECRHVNS-INFAYBALSA-N
• XLogP: 1.68
• TPSA: 129.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.60
LogP ≤ 5	1.68
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,7S,9S,11R,12R,14S,16R,17R)-5,6-dihydroxy-16-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,17-dimethyl-8,13-dioxahexacyclo[9.8.0.02,7.07,9.012,14.012,17]nonadecan-3-one?

The IUPAC name of (1S,2R,5S,6S,7S,9S,11R,12R,14S,16R,17R)-5,6-dihydroxy-16-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,17-dimethyl-8,13-dioxahexacyclo[9.8.0.02,7.07,9.012,14.012,17]nonadecan-3-one (CID 15250946) is (1S,2R,5S,6S,7S,9S,11R,12R,14S,16R,17R)-5,6-dihydroxy-16-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,17-dimethyl-8,13-dioxahexacyclo[9.8.0.02,7.07,9.012,14.012,17]nonadecan-3-one.

What is the SMILES notation for (1S,2R,5S,6S,7S,9S,11R,12R,14S,16R,17R)-5,6-dihydroxy-16-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,17-dimethyl-8,13-dioxahexacyclo[9.8.0.02,7.07,9.012,14.012,17]nonadecan-3-one?

The canonical SMILES for (1S,2R,5S,6S,7S,9S,11R,12R,14S,16R,17R)-5,6-dihydroxy-16-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,17-dimethyl-8,13-dioxahexacyclo[9.8.0.02,7.07,9.012,14.012,17]nonadecan-3-one is CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2C[C@@H]3O[C@@]34[C@@H]3C[C@@H]5O[C@@]56[C@@H](O)[C@@H](O)CC(=O)[C@]6(C)[C@H]3CC[C@]24C)C1.

What is the InChIKey of (1S,2R,5S,6S,7S,9S,11R,12R,14S,16R,17R)-5,6-dihydroxy-16-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,17-dimethyl-8,13-dioxahexacyclo[9.8.0.02,7.07,9.012,14.012,17]nonadecan-3-one?

The InChIKey is DVMRXXYECRHVNS-INFAYBALSA-N. The full InChI is InChI=1S/C28H38O8/c1-12-7-19(34-24(33)14(12)11-29)13(2)16-8-21-27(35-21)17-9-22-28(36-22)23(32)18(30)10-20(31)26(28,4)15(17)5-6-25(16,27)3/h13,15-19,21-23,29-30,32H,5-11H2,1-4H3/t13-,15-,16+,17+,18-,19+,21-,22-,23-,25+,26-,27-,28+/m0/s1.

What are the key properties of (1S,2R,5S,6S,7S,9S,11R,12R,14S,16R,17R)-5,6-dihydroxy-16-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,17-dimethyl-8,13-dioxahexacyclo[9.8.0.02,7.07,9.012,14.012,17]nonadecan-3-one?

(1S,2R,5S,6S,7S,9S,11R,12R,14S,16R,17R)-5,6-dihydroxy-16-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,17-dimethyl-8,13-dioxahexacyclo[9.8.0.02,7.07,9.012,14.012,17]nonadecan-3-one has a molecular weight of 502.60 g/mol, XLogP of 1.68, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5S,6S,7S,9S,11R,12R,14S,16R,17R)-5,6-dihydroxy-16-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,17-dimethyl-8,13-dioxahexacyclo[9.8.0.02,7.07,9.012,14.012,17]nonadecan-3-one is sourced from PubChem (CID 15250946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).