(1S,2S,4S,5R,6S,7S,9R,13R,17S)-4,5-dihydroxy-15-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-ene-3,11,16-trione

C21H28O7 — CID 53363123

IUPAC(1S,2S,4S,5R,6S,7S,9R,13R,17S)-4,5-dihydroxy-15-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-ene-3,11,16-trione
SMILESCOC1=C(C)[C@@H]2CC(=O)O[C@@H]3C[C@H]4[C@H](C)[C@@H](O)[C@H](O)C(=O)[C@]4(C)[C@@H](C1=O)[C@@]32C
InChIInChI=1S/C21H28O7/c1-8-10-6-12-20(3)11(7-13(22)28-12)9(2)17(27-5)16(25)18(20)21(10,4)19(26)15(24)14(8)23/h8,10-12,14-15,18,23-24H,6-7H2,1-5H3/t8-,10-,11-,12+,14+,15-,18-,20+,21-/m0/s1
InChIKeyCWVPFDLFQUVWQC-ZUEPXWORSA-N
MW392.45 g/mol
LogP1.01
Rot. Bonds1

About (1S,2S,4S,5R,6S,7S,9R,13R,17S)-4,5-dihydroxy-15-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-ene-3,11,16-trione

(1S,2S,4S,5R,6S,7S,9R,13R,17S)-4,5-dihydroxy-15-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-ene-3,11,16-trione (PubChem CID 53363123) has the molecular formula C21H28O7 and a molecular weight of 392.45 g/mol. Its IUPAC name is (1S,2S,4S,5R,6S,7S,9R,13R,17S)-4,5-dihydroxy-15-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-ene-3,11,16-trione.

Molecular Properties

Compound Name(1S,2S,4S,5R,6S,7S,9R,13R,17S)-4,5-dihydroxy-15-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-ene-3,11,16-trione
PubChem CID53363123
Molecular FormulaC21H28O7
Molecular Weight392.45 g/mol
Exact Mass392.18
IUPAC Name(1S,2S,4S,5R,6S,7S,9R,13R,17S)-4,5-dihydroxy-15-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-ene-3,11,16-trione
SMILESCOC1=C(C)[C@@H]2CC(=O)O[C@@H]3C[C@H]4[C@H](C)[C@@H](O)[C@H](O)C(=O)[C@]4(C)[C@@H](C1=O)[C@@]32C
InChIInChI=1S/C21H28O7/c1-8-10-6-12-20(3)11(7-13(22)28-12)9(2)17(27-5)16(25)18(20)21(10,4)19(26)15(24)14(8)23/h8,10-12,14-15,18,23-24H,6-7H2,1-5H3/t8-,10-,11-,12+,14+,15-,18-,20+,21-/m0/s1
InChIKeyCWVPFDLFQUVWQC-ZUEPXWORSA-N
XLogP1.01
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1S,2S,4S,5R,6S,7S,9R,13R,17S)-4,5-dihydroxy-15-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-ene-3,11,16-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,5R,6S,7S,9R,13R,17S)-4,5-dihydroxy-15-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-ene-3,11,16-trione?
The IUPAC name of (1S,2S,4S,5R,6S,7S,9R,13R,17S)-4,5-dihydroxy-15-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-ene-3,11,16-trione (CID 53363123) is (1S,2S,4S,5R,6S,7S,9R,13R,17S)-4,5-dihydroxy-15-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-ene-3,11,16-trione.
What is the SMILES notation for (1S,2S,4S,5R,6S,7S,9R,13R,17S)-4,5-dihydroxy-15-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-ene-3,11,16-trione?
The canonical SMILES for (1S,2S,4S,5R,6S,7S,9R,13R,17S)-4,5-dihydroxy-15-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-ene-3,11,16-trione is COC1=C(C)[C@@H]2CC(=O)O[C@@H]3C[C@H]4[C@H](C)[C@@H](O)[C@H](O)C(=O)[C@]4(C)[C@@H](C1=O)[C@@]32C.
What is the InChIKey of (1S,2S,4S,5R,6S,7S,9R,13R,17S)-4,5-dihydroxy-15-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-ene-3,11,16-trione?
The InChIKey is CWVPFDLFQUVWQC-ZUEPXWORSA-N. The full InChI is InChI=1S/C21H28O7/c1-8-10-6-12-20(3)11(7-13(22)28-12)9(2)17(27-5)16(25)18(20)21(10,4)19(26)15(24)14(8)23/h8,10-12,14-15,18,23-24H,6-7H2,1-5H3/t8-,10-,11-,12+,14+,15-,18-,20+,21-/m0/s1.
What are the key properties of (1S,2S,4S,5R,6S,7S,9R,13R,17S)-4,5-dihydroxy-15-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-ene-3,11,16-trione?
(1S,2S,4S,5R,6S,7S,9R,13R,17S)-4,5-dihydroxy-15-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-ene-3,11,16-trione has a molecular weight of 392.45 g/mol, XLogP of 1.01, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,5R,6S,7S,9R,13R,17S)-4,5-dihydroxy-15-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-ene-3,11,16-trione is sourced from PubChem (CID 53363123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).