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

C20H30O7 — CID 135018646

IUPAC(1R,2R,3R,4S,7R,9S,10S,12R,15S)-2,4,9,12,15-pentahydroxy-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@H](C[C@@H]1O)C2(C)C)[C@]1(O)CO[C@@H]1C[C@@H]3O
InChIInChI=1S/C20H30O7/c1-8-10(21)5-9-14(23)16-19(4,11(22)6-12-20(16,26)7-27-12)17(25)15(24)13(8)18(9,2)3/h9-12,14-16,21-24,26H,5-7H2,1-4H3/t9-,10-,11-,12+,14+,15+,16-,19+,20-/m0/s1
InChIKeyFDHNXBSIWGBGEN-LVAYFOLLSA-N
MW382.45 g/mol
LogP-0.47
Rot. Bonds

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

(1R,2R,3R,4S,7R,9S,10S,12R,15S)-2,4,9,12,15-pentahydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one (PubChem CID 135018646) has the molecular formula C20H30O7 and a molecular weight of 382.45 g/mol. Its IUPAC name is (1R,2R,3R,4S,7R,9S,10S,12R,15S)-2,4,9,12,15-pentahydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one.

Molecular Properties

Compound Name(1R,2R,3R,4S,7R,9S,10S,12R,15S)-2,4,9,12,15-pentahydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
PubChem CID135018646
Molecular FormulaC20H30O7
Molecular Weight382.45 g/mol
Exact Mass382.20
IUPAC Name(1R,2R,3R,4S,7R,9S,10S,12R,15S)-2,4,9,12,15-pentahydroxy-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@H](C[C@@H]1O)C2(C)C)[C@]1(O)CO[C@@H]1C[C@@H]3O
InChIInChI=1S/C20H30O7/c1-8-10(21)5-9-14(23)16-19(4,11(22)6-12-20(16,26)7-27-12)17(25)15(24)13(8)18(9,2)3/h9-12,14-16,21-24,26H,5-7H2,1-4H3/t9-,10-,11-,12+,14+,15+,16-,19+,20-/m0/s1
InChIKeyFDHNXBSIWGBGEN-LVAYFOLLSA-N
XLogP-0.47
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 5-0.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,2R,3R,4S,7R,9S,10S,12R,15S)-2,4,9,12,15-pentahydroxy-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 (1R,2R,3R,4S,7R,9S,10S,12R,15S)-2,4,9,12,15-pentahydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one?
The IUPAC name of (1R,2R,3R,4S,7R,9S,10S,12R,15S)-2,4,9,12,15-pentahydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one (CID 135018646) is (1R,2R,3R,4S,7R,9S,10S,12R,15S)-2,4,9,12,15-pentahydroxy-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 (1R,2R,3R,4S,7R,9S,10S,12R,15S)-2,4,9,12,15-pentahydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one?
The canonical SMILES for (1R,2R,3R,4S,7R,9S,10S,12R,15S)-2,4,9,12,15-pentahydroxy-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@H](C[C@@H]1O)C2(C)C)[C@]1(O)CO[C@@H]1C[C@@H]3O.
What is the InChIKey of (1R,2R,3R,4S,7R,9S,10S,12R,15S)-2,4,9,12,15-pentahydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one?
The InChIKey is FDHNXBSIWGBGEN-LVAYFOLLSA-N. The full InChI is InChI=1S/C20H30O7/c1-8-10(21)5-9-14(23)16-19(4,11(22)6-12-20(16,26)7-27-12)17(25)15(24)13(8)18(9,2)3/h9-12,14-16,21-24,26H,5-7H2,1-4H3/t9-,10-,11-,12+,14+,15+,16-,19+,20-/m0/s1.
What are the key properties of (1R,2R,3R,4S,7R,9S,10S,12R,15S)-2,4,9,12,15-pentahydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one?
(1R,2R,3R,4S,7R,9S,10S,12R,15S)-2,4,9,12,15-pentahydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one has a molecular weight of 382.45 g/mol, XLogP of -0.47, 0 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4S,7R,9S,10S,12R,15S)-2,4,9,12,15-pentahydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one is sourced from PubChem (CID 135018646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).