(1S,4S,7R,9S,10S,12R,15S)-1,4,9,12,15-pentahydroxy-17-(hydroxymethyl)-10,14,17-trimethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one

C20H30O8 — CID 163969001

About (1S,4S,7R,9S,10S,12R,15S)-1,4,9,12,15-pentahydroxy-17-(hydroxymethyl)-10,14,17-trimethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one

(1S,4S,7R,9S,10S,12R,15S)-1,4,9,12,15-pentahydroxy-17-(hydroxymethyl)-10,14,17-trimethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one (PubChem CID 163969001) has the molecular formula C20H30O8 and a molecular weight of 398.45 g/mol. Its IUPAC name is (1S,4S,7R,9S,10S,12R,15S)-1,4,9,12,15-pentahydroxy-17-(hydroxymethyl)-10,14,17-trimethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one.

Molecular Properties

• Compound Name: (1S,4S,7R,9S,10S,12R,15S)-1,4,9,12,15-pentahydroxy-17-(hydroxymethyl)-10,14,17-trimethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
• PubChem CID: 163969001
• Molecular Formula: C20H30O8
• Molecular Weight: 398.45 g/mol
• Exact Mass: 398.19
• IUPAC Name: (1S,4S,7R,9S,10S,12R,15S)-1,4,9,12,15-pentahydroxy-17-(hydroxymethyl)-10,14,17-trimethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
• SMILES: CC1=C2[C@@H](O)C(=O)[C@@]3(C)C(C[C@](O)(C[C@@H]1O)C2(C)CO)[C@]1(O)CO[C@@H]1C[C@@H]3O
• InChI: InChI=1S/C20H30O8/c1-9-10(22)5-19(26)6-11-18(3,12(23)4-13-20(11,27)8-28-13)16(25)15(24)14(9)17(19,2)7-21/h10-13,15,21-24,26-27H,4-8H2,1-3H3/t10-,11?,12-,13+,15+,17?,18-,19+,20+/m0/s1
• InChIKey: SOIQPESRWLTLDL-MSDVNEIMSA-N
• XLogP: -1.35
• TPSA: 147.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 1
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.45
LogP ≤ 5	-1.35
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4S,7R,9S,10S,12R,15S)-1,4,9,12,15-pentahydroxy-17-(hydroxymethyl)-10,14,17-trimethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one?

The IUPAC name of (1S,4S,7R,9S,10S,12R,15S)-1,4,9,12,15-pentahydroxy-17-(hydroxymethyl)-10,14,17-trimethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one (CID 163969001) is (1S,4S,7R,9S,10S,12R,15S)-1,4,9,12,15-pentahydroxy-17-(hydroxymethyl)-10,14,17-trimethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one.

What is the SMILES notation for (1S,4S,7R,9S,10S,12R,15S)-1,4,9,12,15-pentahydroxy-17-(hydroxymethyl)-10,14,17-trimethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one?

The canonical SMILES for (1S,4S,7R,9S,10S,12R,15S)-1,4,9,12,15-pentahydroxy-17-(hydroxymethyl)-10,14,17-trimethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one is CC1=C2[C@@H](O)C(=O)[C@@]3(C)C(C[C@](O)(C[C@@H]1O)C2(C)CO)[C@]1(O)CO[C@@H]1C[C@@H]3O.

What is the InChIKey of (1S,4S,7R,9S,10S,12R,15S)-1,4,9,12,15-pentahydroxy-17-(hydroxymethyl)-10,14,17-trimethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one?

The InChIKey is SOIQPESRWLTLDL-MSDVNEIMSA-N. The full InChI is InChI=1S/C20H30O8/c1-9-10(22)5-19(26)6-11-18(3,12(23)4-13-20(11,27)8-28-13)16(25)15(24)14(9)17(19,2)7-21/h10-13,15,21-24,26-27H,4-8H2,1-3H3/t10-,11?,12-,13+,15+,17?,18-,19+,20+/m0/s1.

What are the key properties of (1S,4S,7R,9S,10S,12R,15S)-1,4,9,12,15-pentahydroxy-17-(hydroxymethyl)-10,14,17-trimethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one?

(1S,4S,7R,9S,10S,12R,15S)-1,4,9,12,15-pentahydroxy-17-(hydroxymethyl)-10,14,17-trimethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one has a molecular weight of 398.45 g/mol, XLogP of -1.35, 1 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4S,7R,9S,10S,12R,15S)-1,4,9,12,15-pentahydroxy-17-(hydroxymethyl)-10,14,17-trimethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one is sourced from PubChem (CID 163969001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).