(3R,5S,6R,7R,9R,11R,12R,13S,14R)-14-fluoro-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-6-[(2S,6R)-6-methyl-4-(2-methylbutyl)oxan-2-yl]oxy-oxacyclotetradecane-2,10-dione

C31H55FO8 — CID 143132894

IUPAC(3R,5S,6R,7R,9R,11R,12R,13S,14R)-14-fluoro-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-6-[(2S,6R)-6-methyl-4-(2-methylbutyl)oxan-2-yl]oxy-oxacyclotetradecane-2,10-dione
SMILESCCC(C)CC1C[C@H](O[C@@H]2[C@@H](C)C[C@@H](C)C(=O)O[C@H](F)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)OC)O[C@H](C)C1
InChIInChI=1S/C31H55FO8/c1-11-17(2)12-23-14-21(6)38-24(15-23)39-27-18(3)13-19(4)28(35)40-29(32)31(9,36)26(34)22(7)25(33)20(5)16-30(27,8)37-10/h17-24,26-27,29,34,36H,11-16H2,1-10H3/t17?,18-,19+,20+,21+,22-,23?,24-,26+,27+,29-,30+,31-/m0/s1
InChIKeyKNNIUNOEEBJHMM-ZCSIGDEHSA-N
MW574.77 g/mol
LogP5.21
Rot. Bonds6

About (3R,5S,6R,7R,9R,11R,12R,13S,14R)-14-fluoro-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-6-[(2S,6R)-6-methyl-4-(2-methylbutyl)oxan-2-yl]oxy-oxacyclotetradecane-2,10-dione

(3R,5S,6R,7R,9R,11R,12R,13S,14R)-14-fluoro-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-6-[(2S,6R)-6-methyl-4-(2-methylbutyl)oxan-2-yl]oxy-oxacyclotetradecane-2,10-dione (PubChem CID 143132894) has the molecular formula C31H55FO8 and a molecular weight of 574.77 g/mol. Its IUPAC name is (3R,5S,6R,7R,9R,11R,12R,13S,14R)-14-fluoro-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-6-[(2S,6R)-6-methyl-4-(2-methylbutyl)oxan-2-yl]oxy-oxacyclotetradecane-2,10-dione.

Molecular Properties

Compound Name(3R,5S,6R,7R,9R,11R,12R,13S,14R)-14-fluoro-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-6-[(2S,6R)-6-methyl-4-(2-methylbutyl)oxan-2-yl]oxy-oxacyclotetradecane-2,10-dione
PubChem CID143132894
Molecular FormulaC31H55FO8
Molecular Weight574.77 g/mol
Exact Mass574.39
IUPAC Name(3R,5S,6R,7R,9R,11R,12R,13S,14R)-14-fluoro-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-6-[(2S,6R)-6-methyl-4-(2-methylbutyl)oxan-2-yl]oxy-oxacyclotetradecane-2,10-dione
SMILESCCC(C)CC1C[C@H](O[C@@H]2[C@@H](C)C[C@@H](C)C(=O)O[C@H](F)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)OC)O[C@H](C)C1
InChIInChI=1S/C31H55FO8/c1-11-17(2)12-23-14-21(6)38-24(15-23)39-27-18(3)13-19(4)28(35)40-29(32)31(9,36)26(34)22(7)25(33)20(5)16-30(27,8)37-10/h17-24,26-27,29,34,36H,11-16H2,1-10H3/t17?,18-,19+,20+,21+,22-,23?,24-,26+,27+,29-,30+,31-/m0/s1
InChIKeyKNNIUNOEEBJHMM-ZCSIGDEHSA-N
XLogP5.21
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.77
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R,5S,6R,7R,9R,11R,12R,13S,14R)-14-fluoro-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-6-[(2S,6R)-6-methyl-4-(2-methylbutyl)oxan-2-yl]oxy-oxacyclotetradecane-2,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5S,6R,7R,9R,11R,12R,13S,14R)-14-fluoro-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-6-[(2S,6R)-6-methyl-4-(2-methylbutyl)oxan-2-yl]oxy-oxacyclotetradecane-2,10-dione?
The IUPAC name of (3R,5S,6R,7R,9R,11R,12R,13S,14R)-14-fluoro-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-6-[(2S,6R)-6-methyl-4-(2-methylbutyl)oxan-2-yl]oxy-oxacyclotetradecane-2,10-dione (CID 143132894) is (3R,5S,6R,7R,9R,11R,12R,13S,14R)-14-fluoro-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-6-[(2S,6R)-6-methyl-4-(2-methylbutyl)oxan-2-yl]oxy-oxacyclotetradecane-2,10-dione.
What is the SMILES notation for (3R,5S,6R,7R,9R,11R,12R,13S,14R)-14-fluoro-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-6-[(2S,6R)-6-methyl-4-(2-methylbutyl)oxan-2-yl]oxy-oxacyclotetradecane-2,10-dione?
The canonical SMILES for (3R,5S,6R,7R,9R,11R,12R,13S,14R)-14-fluoro-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-6-[(2S,6R)-6-methyl-4-(2-methylbutyl)oxan-2-yl]oxy-oxacyclotetradecane-2,10-dione is CCC(C)CC1C[C@H](O[C@@H]2[C@@H](C)C[C@@H](C)C(=O)O[C@H](F)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)OC)O[C@H](C)C1.
What is the InChIKey of (3R,5S,6R,7R,9R,11R,12R,13S,14R)-14-fluoro-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-6-[(2S,6R)-6-methyl-4-(2-methylbutyl)oxan-2-yl]oxy-oxacyclotetradecane-2,10-dione?
The InChIKey is KNNIUNOEEBJHMM-ZCSIGDEHSA-N. The full InChI is InChI=1S/C31H55FO8/c1-11-17(2)12-23-14-21(6)38-24(15-23)39-27-18(3)13-19(4)28(35)40-29(32)31(9,36)26(34)22(7)25(33)20(5)16-30(27,8)37-10/h17-24,26-27,29,34,36H,11-16H2,1-10H3/t17?,18-,19+,20+,21+,22-,23?,24-,26+,27+,29-,30+,31-/m0/s1.
What are the key properties of (3R,5S,6R,7R,9R,11R,12R,13S,14R)-14-fluoro-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-6-[(2S,6R)-6-methyl-4-(2-methylbutyl)oxan-2-yl]oxy-oxacyclotetradecane-2,10-dione?
(3R,5S,6R,7R,9R,11R,12R,13S,14R)-14-fluoro-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-6-[(2S,6R)-6-methyl-4-(2-methylbutyl)oxan-2-yl]oxy-oxacyclotetradecane-2,10-dione has a molecular weight of 574.77 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,6R,7R,9R,11R,12R,13S,14R)-14-fluoro-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-6-[(2S,6R)-6-methyl-4-(2-methylbutyl)oxan-2-yl]oxy-oxacyclotetradecane-2,10-dione is sourced from PubChem (CID 143132894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).