(1S,2S,3R,4S,7R,9S,10S,12R,15S)-1,2,4,9,12,15-hexahydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one

C20H30O8 — CID 53389296

IUPAC(1S,2S,3R,4S,7R,9S,10S,12R,15S)-1,2,4,9,12,15-hexahydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
SMILESCC1=C2[C@@H](O)C(=O)[C@@]3(C)[C@H]([C@H](O)[C@](O)(C[C@@H]1O)C2(C)C)[C@]1(O)CO[C@@H]1C[C@@H]3O
InChIInChI=1S/C20H30O8/c1-8-9(21)6-20(27)16(25)14-18(4,10(22)5-11-19(14,26)7-28-11)15(24)13(23)12(8)17(20,2)3/h9-11,13-14,16,21-23,25-27H,5-7H2,1-4H3/t9-,10-,11+,13+,14-,16-,18+,19-,20+/m0/s1
InChIKeyRDHYTEHLFAGCRE-CZDNZVSQSA-N
MW398.45 g/mol
LogP-1.35
Rot. Bonds

About (1S,2S,3R,4S,7R,9S,10S,12R,15S)-1,2,4,9,12,15-hexahydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one

(1S,2S,3R,4S,7R,9S,10S,12R,15S)-1,2,4,9,12,15-hexahydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one (PubChem CID 53389296) has the molecular formula C20H30O8 and a molecular weight of 398.45 g/mol. Its IUPAC name is (1S,2S,3R,4S,7R,9S,10S,12R,15S)-1,2,4,9,12,15-hexahydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one.

Molecular Properties

Compound Name(1S,2S,3R,4S,7R,9S,10S,12R,15S)-1,2,4,9,12,15-hexahydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
PubChem CID53389296
Molecular FormulaC20H30O8
Molecular Weight398.45 g/mol
Exact Mass398.19
IUPAC Name(1S,2S,3R,4S,7R,9S,10S,12R,15S)-1,2,4,9,12,15-hexahydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
SMILESCC1=C2[C@@H](O)C(=O)[C@@]3(C)[C@H]([C@H](O)[C@](O)(C[C@@H]1O)C2(C)C)[C@]1(O)CO[C@@H]1C[C@@H]3O
InChIInChI=1S/C20H30O8/c1-8-9(21)6-20(27)16(25)14-18(4,10(22)5-11-19(14,26)7-28-11)15(24)13(23)12(8)17(20,2)3/h9-11,13-14,16,21-23,25-27H,5-7H2,1-4H3/t9-,10-,11+,13+,14-,16-,18+,19-,20+/m0/s1
InChIKeyRDHYTEHLFAGCRE-CZDNZVSQSA-N
XLogP-1.35
TPSA147.68 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.45
LogP ≤ 5-1.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,2S,3R,4S,7R,9S,10S,12R,15S)-1,2,4,9,12,15-hexahydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4S,7R,9S,10S,12R,15S)-1,2,4,9,12,15-hexahydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one?
The IUPAC name of (1S,2S,3R,4S,7R,9S,10S,12R,15S)-1,2,4,9,12,15-hexahydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one (CID 53389296) is (1S,2S,3R,4S,7R,9S,10S,12R,15S)-1,2,4,9,12,15-hexahydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one.
What is the SMILES notation for (1S,2S,3R,4S,7R,9S,10S,12R,15S)-1,2,4,9,12,15-hexahydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one?
The canonical SMILES for (1S,2S,3R,4S,7R,9S,10S,12R,15S)-1,2,4,9,12,15-hexahydroxy-10,14,17,17-tetramethyl-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@H]([C@H](O)[C@](O)(C[C@@H]1O)C2(C)C)[C@]1(O)CO[C@@H]1C[C@@H]3O.
What is the InChIKey of (1S,2S,3R,4S,7R,9S,10S,12R,15S)-1,2,4,9,12,15-hexahydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one?
The InChIKey is RDHYTEHLFAGCRE-CZDNZVSQSA-N. The full InChI is InChI=1S/C20H30O8/c1-8-9(21)6-20(27)16(25)14-18(4,10(22)5-11-19(14,26)7-28-11)15(24)13(23)12(8)17(20,2)3/h9-11,13-14,16,21-23,25-27H,5-7H2,1-4H3/t9-,10-,11+,13+,14-,16-,18+,19-,20+/m0/s1.
What are the key properties of (1S,2S,3R,4S,7R,9S,10S,12R,15S)-1,2,4,9,12,15-hexahydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one?
(1S,2S,3R,4S,7R,9S,10S,12R,15S)-1,2,4,9,12,15-hexahydroxy-10,14,17,17-tetramethyl-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, 0 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4S,7R,9S,10S,12R,15S)-1,2,4,9,12,15-hexahydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one is sourced from PubChem (CID 53389296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).